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

• ChemBase编号: 634179
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(c(CN(C(=O)CC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)SC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O3S/c1-3-25(30)29(15-18-6-9-23-24(12-18)32-17-31-23)16-20-13-19-7-8-21(33-2)14-22(19)27-26(20)28-10-4-5-11-28/h6-9,12-14H,3-5,10-11,15-17H2,1-2H3
• InChIKey: PKXHCZPXRYYZFN-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}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9414916
• LogD (pH = 7.4): 5.081821
• Log P: 5.08395
• 摩尔折射率: 132.8416 cm^3
• 极化性: 52.06918 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.69
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5