N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 395635
• 分子式: C28H27N3O4S
• 平均质量: 501.59668
• 单一同位素质量: 501.17222736
• SMILES: c1(c(CN(C(=O)c2occc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C28H27N3O4S/c1-36-22-8-7-20-14-21(27(29-23(20)15-22)30-10-2-3-11-30)17-31(28(32)25-5-4-12-33-25)16-19-6-9-24-26(13-19)35-18-34-24/h4-9,12-15H,2-3,10-11,16-18H2,1H3
• InChIKey: ZIQMDMTWGBKTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}furan-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1554003
• LogD (pH = 7.4): 5.2957063
• Log P: 5.2978354
• 摩尔折射率: 141.2761 cm^3
• 极化性: 54.62691 Å^3
• 极化表面积: 68.04 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: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.75
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6