N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 325821
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N(C(=O)c1ccc(Cn2nnnc2)cc1)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1ccc(cc1)Cn1cnnn1)C1CC1
• InChI: InChI=1S/C21H23N5O2/c1-2-28-20-6-4-3-5-18(20)14-26(19-11-12-19)21(27)17-9-7-16(8-10-17)13-25-15-22-23-24-25/h3-10,15,19H,2,11-14H2,1H3
• InChIKey: ZUJQVFZJYVJEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7643514
• LogD (pH = 7.4): 2.7643516
• Log P: 2.7643516
• 摩尔折射率: 120.0546 cm^3
• 极化性: 40.170795 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: 2.17
• LOG S: -3.81
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8