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

• ChemBase编号: 689131
• 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)c2c(ccs2)C)CCCOC)cc2c1cc(cc2)Cl)c1cc(OC)ccc1
• Canonical SMILES: COCCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)Cl
• InChI: InChI=1S/C27H27ClN2O3S/c1-18-10-13-34-26(18)27(31)30(11-5-12-32-2)17-21-14-19-8-9-22(28)16-24(19)29-25(21)20-6-4-7-23(15-20)33-3/h4,6-10,13-16H,5,11-12,17H2,1-3H3
• InChIKey: OYJPNIKHHFFPEP-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)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-3-methylthiophene-2-carboxamide
• 别名: N-{[7-chloro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 摩尔折射率: 137.3359 cm^3
• 极化性: 55.023003 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0715675
• LogD (pH = 7.4): 6.0720954
• Log P: 6.072102

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 5.99
• LOG S: -6.05