N-(cyclohexylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase ID: 328651
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCC2CCCCC2)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C24H29N5O4/c1-31-21-10-9-20(22(32-2)23(21)33-3)17-11-18(13-19(12-17)29-15-26-27-28-29)24(30)25-14-16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H,25,30)
• InChIKey: OUWXFQXQONYRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• Synonyms: N-(cyclohexylmethyl)-2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.141297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.373481
• LogD (pH = 7.4): 3.3734813
• Log P: 3.3734813
• Molar Refractivity: 127.2388 cm^3
• Polarizability: 49.15452 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.01
• LOG S: -6.22
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 5