(1H-1,3-benzodiazol-2-ylmethyl)[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 384322
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Cc1cc(CNCc2nc3c([nH]2)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N4/c1-12-8-15(20-16(9-12)13(2)14(3)22-20)10-21-11-19-23-17-6-4-5-7-18(17)24-19/h4-9,21-22H,10-11H2,1-3H3,(H,23,24)
• InChIKey: RPUONEZYTUOXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.485372
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.690846
• LogD (pH = 7.4): 3.3981519
• Log P: 3.9406586
• 摩尔折射率: 98.4747 cm^3
• 极化性: 40.092983 Å^3
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.53
• LOG S: -4.78
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 4