N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[(4-methoxyphenyl)amino]-2-methylpropanamide

• ChemBase编号: 742694
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(Nc1ccc(cc1)OC)(C)C)C)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)(C)C
• InChI: InChI=1S/C22H27N3O2/c1-14-15(2)24-20-11-6-16(12-19(14)20)13-23-21(26)22(3,4)25-17-7-9-18(27-5)10-8-17/h6-12,24-25H,13H2,1-5H3,(H,23,26)
• InChIKey: OABPYYDRFJCYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.494566
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.716986
• LogD (pH = 7.4): 3.720769
• Log P: 3.7208173
• 摩尔折射率: 110.6157 cm^3
• 极化性: 42.746403 Å^3
• 极化表面积: 66.15 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: 2
• 质子供体: 3
• Log P: 3.24
• LOG S: -4.63
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6