N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 445034
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(CCn2ccc3c2cccc3)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H20N6O/c1-24(13-14-26-12-11-15-5-3-4-6-18(15)26)20(27)17-9-7-16(8-10-17)19-21-23-25(2)22-19/h3-12H,13-14H2,1-2H3
• InChIKey: RFAVKAHUJSQMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5865626
• LogD (pH = 7.4): 3.5865626
• Log P: 3.5865626
• 摩尔折射率: 127.5802 cm^3
• 极化性: 40.580875 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5