5-methyl-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 477073
• 分子式: C26H31N3O2S2
• 平均质量: 481.67324
• 单一同位素质量: 481.18576925
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CC2OCCC2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(s1)C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C26H31N3O2S2/c1-18-7-10-24(33-18)26(30)29(17-21-6-5-13-31-21)16-20-14-19-8-9-22(32-2)15-23(19)27-25(20)28-11-3-4-12-28/h7-10,14-15,21H,3-6,11-13,16-17H2,1-2H3
• InChIKey: GNLATFLQBRJWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.724756
• LogD (pH = 7.4): 5.865084
• Log P: 5.8672132
• 摩尔折射率: 138.7066 cm^3
• 极化性: 53.460762 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.99
• LOG S: -6.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6