1,6-dimethyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 508373
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: c1(C(=O)N(C(C)C)CCSc2ccccc2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N(C(C)C)CCSc1ccccc1
• InChI: InChI=1S/C23H26N2O2S/c1-16(2)25(12-13-28-18-8-6-5-7-9-18)23(27)20-15-24(4)21-11-10-17(3)14-19(21)22(20)26/h5-11,14-16H,12-13H2,1-4H3
• InChIKey: XWALTWOTXSFQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-isopropyl-1,6-dimethyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]quinoline-3-carboxamide
• 别名: N-isopropyl-1,6-dimethyl-4-oxo-N-[2-(phenylthio)ethyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.47056
• LogD (pH = 7.4): 4.470572
• Log P: 4.470572
• 摩尔折射率: 118.2031 cm^3
• 极化性: 44.577587 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.68
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6