N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 541075
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12C(C(=O)NCCN3c4c(CC3)cccc4)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-27-15-6-7-18-16(12-15)17(13-20(25)23-18)21(26)22-9-11-24-10-8-14-4-2-3-5-19(14)24/h2-7,12,17H,8-11,13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: RGOXNPLZXHRXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.195091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9407429
• LogD (pH = 7.4): 1.9479856
• Log P: 1.9480788
• 摩尔折射率: 105.4351 cm^3
• 极化性: 39.181416 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5