N,2-dimethyl-4-oxo-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 790369
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H21N3O2/c1-13-19(20-17(23-13)9-4-10-18(20)25)21(26)24(2)12-14-6-3-8-16-15(14)7-5-11-22-16/h3,5-8,11,23H,4,9-10,12H2,1-2H3
• InChIKey: FPJQVPNSYMAHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-4-oxo-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N,2-dimethyl-4-oxo-N-(quinolin-5-ylmethyl)-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N,2-dimethyl-4-oxo-N-(5-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.902242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4867003
• LogD (pH = 7.4): 2.504539
• Log P: 2.5047839
• 摩尔折射率: 101.6724 cm^3
• 极化性: 39.223595 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.51
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3