N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase ID: 486392
• Molecular Formular: C23H23N5O4S
• Molecular Mass: 465.52482
• Monoisotopic Mass: 465.14707524
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2sccc2)C)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C23H23N5O4S/c1-27(13-18-6-5-9-33-18)23(29)16-10-15(11-17(12-16)28-14-24-25-26-28)19-7-8-20(30-2)22(32-4)21(19)31-3/h5-12,14H,13H2,1-4H3
• InChIKey: HUWRGQPODJDMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1202285
• LogD (pH = 7.4): 3.1202285
• Log P: 3.1202285
• Molar Refractivity: 127.893 cm^3
• Polarizability: 48.928535 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.57
• LOG S: -4.83
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 5