N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 641486
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1cc2c(c([nH]c2cc1)C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H25N3O2/c1-4-21(26-13-17-7-5-6-8-18(17)23(26)28)22(27)24-12-16-9-10-20-19(11-16)14(2)15(3)25-20/h5-11,21,25H,4,12-13H2,1-3H3,(H,24,27)
• InChIKey: RRXZULVSHFKVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.981343
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5446868
• LogD (pH = 7.4): 3.5446868
• Log P: 3.5446868
• 摩尔折射率: 111.1958 cm^3
• 极化性: 43.016037 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5