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Chemical ID: 6009890
Chemical ID:
6009890
Name [?]:
N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-pentyl-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC2CCCO2)CC(=O)Nc3cc(on3)C
InChi [?]:
InChI=1/C23H31N3O4/c1-3-4-5-7-18-9-11-19(12-10-18)23(28)26(15-20-8-6-13-29-20)16-22(27)24-21-14-17(2)30-25-21/h9-12,14,20H,3-8,13,15-16H2,1-2H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,3,4,18,5,17,7,11,8,10,19,26,15,21,27,6,9,16,25,22,12,24,29,14,23,13,20,28/E:(9,10)(11,12)/rA:30cCCCCCCCCCCCCONCCCCCOCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s18;s16s19;s14;s21;d22;s22;s24;s25;d26;s27;d25s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3332 |
Area: | 678.305 |
Solvation: | -4.62444 |
Coulombic: | -51.2771 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 413.51 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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