N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 855873
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-14-12-15-6-2-5-9-19(15)24(14)11-10-22-21(26)17-13-20(25)23-18-8-4-3-7-16(17)18/h2-9,12,17H,10-11,13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: GULPAMHVCDZUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.705351
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4798172
• LogD (pH = 7.4): 2.479817
• Log P: 2.4798172
• 摩尔折射率: 102.3666 cm^3
• 极化性: 39.62119 Å^3
• 极化表面积: 63.13 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: 2
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4