N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 599271
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)C1CC1)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CC1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C22H25N3O2S/c1-24(2)21-17(11-16-8-9-19(28-3)12-20(16)23-21)13-25(22(26)15-6-7-15)14-18-5-4-10-27-18/h4-5,8-12,15H,6-7,13-14H2,1-3H3
• InChIKey: AVWIJJSVHLIOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.031969
• LogD (pH = 7.4): 4.191937
• Log P: 4.194426
• 摩尔折射率: 114.6969 cm^3
• 极化性: 44.62994 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5