N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 621603
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H19N3O2/c26-21-12-18(17-3-1-2-4-20(17)24-21)22(27)25(16-6-7-16)13-14-5-8-19-15(11-14)9-10-23-19/h1-5,8-12,16,23H,6-7,13H2,(H,24,26)
• InChIKey: NWLJMQTUYHVKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376246
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0174382
• LogD (pH = 7.4): 3.0174382
• Log P: 3.0174387
• 摩尔折射率: 105.8043 cm^3
• 极化性: 40.64088 Å^3
• 极化表面积: 65.2 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: 2.25
• LOG S: -3.73
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4