N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 727648
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(C(n1nnnc1)Cc1ccccc1)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C(n1cnnn1)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C21H23N5O2/c1-28-20-10-6-5-9-17(20)14-25(18-11-12-18)21(27)19(26-15-22-23-24-26)13-16-7-3-2-4-8-16/h2-10,15,18-19H,11-14H2,1H3
• InChIKey: FSVQFYFUGNKXAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7285614
• LogD (pH = 7.4): 2.7285616
• Log P: 2.7285616
• 摩尔折射率: 118.6347 cm^3
• 极化性: 40.468544 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8