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

• ChemBase编号: 313705
• 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(Cc2c(OCC=C)cccc2)CC)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cccc(c1)n1nnnc1C)CC
• InChI: InChI=1S/C21H23N5O2/c1-4-13-28-20-12-7-6-9-18(20)15-25(5-2)21(27)17-10-8-11-19(14-17)26-16(3)22-23-24-26/h4,6-12,14H,1,5,13,15H2,2-3H3
• InChIKey: IKYDCDVXNCMXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-ethyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-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): 3.0865865
• LogD (pH = 7.4): 3.086587
• Log P: 3.086587
• 摩尔折射率: 111.2925 cm^3
• 极化性: 41.326023 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: 3.3
• LOG S: -4.77
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8