N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}benzamide

• ChemBase编号: 765991
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nnnc1C)c1cc(C(=O)N(CCOc2c(CC=C)cccc2)C)ccc1
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C21H23N5O2/c1-4-8-17-9-5-6-12-20(17)28-14-13-25(3)21(27)18-10-7-11-19(15-18)26-16(2)22-23-24-26/h4-7,9-12,15H,1,8,13-14H2,2-3H3
• InChIKey: QYSWQNZGMJKJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}benzamide
• IUPAC传统名: N-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}benzamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N-methyl-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1743472
• LogD (pH = 7.4): 3.1743476
• Log P: 3.1743476
• 摩尔折射率: 111.1449 cm^3
• 极化性: 41.327824 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: 3.23
• LOG S: -4.71
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8