N-[1-(furan-2-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 322314
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1(nnnc1)c1cc(C(=O)N(C(c2occc2)C)C)cc(c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(cc(c1)n1cnnn1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C22H21N5O3/c1-15(20-9-6-10-30-20)26(2)22(28)17-11-16(19-7-4-5-8-21(19)29-3)12-18(13-17)27-14-23-24-25-27/h4-15H,1-3H3
• InChIKey: KCXWYIGNFVMNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-3-(2-methoxyphenyl)-N-methyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[1-(2-furyl)ethyl]-2'-methoxy-N-methyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9995112
• LogD (pH = 7.4): 2.9995115
• Log P: 2.9995115
• 摩尔折射率: 114.8864 cm^3
• 极化性: 43.93319 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.72
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5