N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 325508
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-28-19-9-4-7-16-17(14-20(26)24-21(16)19)22(27)23-11-5-12-25-13-10-15-6-2-3-8-18(15)25/h2-4,6-9,17H,5,10-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: GOBHCDHTWZFHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9503441
• LogD (pH = 7.4): 2.007256
• Log P: 2.0080385
• 摩尔折射率: 110.3005 cm^3
• 极化性: 41.023075 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6