N-(2-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 644208
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: N(C1CC1)(Cc1nc2c(cc(NC(=O)C)cc2)cc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C1CC1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C23H25N3OS/c1-16(27)24-19-7-12-23-18(13-19)5-6-20(25-23)15-26(21-8-9-21)14-17-3-10-22(28-2)11-4-17/h3-7,10-13,21H,8-9,14-15H2,1-2H3,(H,24,27)
• InChIKey: XLBRNHSBIGEZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-6-yl)acetamide
• 别名: N-[2-({cyclopropyl[4-(methylthio)benzyl]amino}methyl)quinolin-6-yl]acetamide

理论计算性质

JChem

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.312729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.171533
• LogD (pH = 7.4): 3.827778
• Log P: 4.2097344
• 摩尔折射率: 117.4455 cm^3
• 极化性: 46.35897 Å^3

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.63