N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 569307
• 分子式: C27H27ClN2O3S
• 平均质量: 495.03288
• 单一同位素质量: 494.14309141
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCCOC)cc2c1cc(cc2)Cl)c1cc(OC)ccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)Cl
• InChI: InChI=1S/C27H27ClN2O3S/c1-18-8-11-25(34-18)27(31)30(12-5-13-32-2)17-21-14-19-9-10-22(28)16-24(19)29-26(21)20-6-4-7-23(15-20)33-3/h4,6-11,14-16H,5,12-13,17H2,1-3H3
• InChIKey: NVICJLIKKXKSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[7-chloro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.204007
• LogD (pH = 7.4): 6.204535
• Log P: 6.2045417
• 摩尔折射率: 137.351 cm^3
• 极化性: 55.026794 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.99
• LOG S: -5.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7