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

• ChemBase编号: 563171
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2c(OC)cccc2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)c1nnn(n1)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H23N5O2/c1-4-13-25(14-17-7-5-6-8-18(17)27-3)20(26)16-11-9-15(10-12-16)19-21-23-24(2)22-19/h5-12H,4,13-14H2,1-3H3
• InChIKey: DJTDAKQEWCNPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-propylbenzamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-propylbenzamide
• 别名: N-(2-methoxybenzyl)-4-(2-methyl-2H-tetrazol-5-yl)-N-propylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8097992
• LogD (pH = 7.4): 3.8097992
• Log P: 3.8097992
• 摩尔折射率: 127.8564 cm^3
• 极化性: 39.727432 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.69
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7