methyl 4-({[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}methyl)benzoate

• ChemBase编号: 473376
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N2O2/c1-13-14(2)22-19-9-6-16(10-18(13)19)12-21-11-15-4-7-17(8-5-15)20(23)24-3/h4-10,21-22H,11-12H2,1-3H3
• InChIKey: CIRDSHXMRYYTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}methyl)benzoate
• 别名: methyl 4-({[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 17.550924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0756263
• LogD (pH = 7.4): 2.6047292
• Log P: 4.0712895
• 摩尔折射率: 97.2213 cm^3
• 极化性: 38.31933 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.95
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5