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Chemical ID: 6005036
Chemical ID:
6005036
Name [?]:
N-(4-diethylamino-1-methyl-butyl)-4-fluoro-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCN(CC)CCCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C22H31FN4O3/c1-5-26(6-2)13-7-8-16(3)27(22(29)18-9-11-19(23)12-10-18)15-21(28)24-20-14-17(4)30-25-20/h9-12,14,16H,5-8,13,15H2,1-4H3,(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,5,10,21,2,4,7,8,25,29,26,28,6,17,12,9,18,24,27,16,13,22,30,15,20,3,11,14,23,19/E:(1,2)(5,6)(9,10)(11,12)/rA:30cCCNCCCCCCCNCCONCCCONCCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d16s19;s18;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31FN4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9592 |
Area: | 647.386 |
Solvation: | -5.22546 |
Coulombic: | -50.1253 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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