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Chemical ID: 6002146
Chemical ID:
6002146
Name [?]:
4-butoxy-N-isopentyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C22H31N3O4/c1-5-6-13-28-19-9-7-18(8-10-19)22(27)25(12-11-16(2)3)15-21(26)23-20-14-17(4)29-24-20/h7-10,14,16H,5-6,11-13,15H2,1-4H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,18,19,29,2,3,8,10,7,11,16,15,4,25,20,17,26,9,6,24,21,12,23,28,14,22,13,5,27/E:(2,3)(7,8)(9,10)/rA:29nCCCCOCCCCCCCONCCCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s17;s14;s20;d21;s21;s23;s24;d25;s26;d24s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8041 |
Area: | 675.222 |
Solvation: | -5.07648 |
Coulombic: | -49.894 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 401.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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