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

• ChemBase编号: 780848
• 分子式: C30H33N5O3S
• 平均质量: 543.67972
• 单一同位素质量: 543.23041094
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C30H33N5O3S/c1-21-9-13-35(32-21)14-10-29(36)34(18-22-5-8-27-28(15-22)38-20-37-27)19-24-16-23-6-7-25(39-2)17-26(23)31-30(24)33-11-3-4-12-33/h5-9,13,15-17H,3-4,10-12,14,18-20H2,1-2H3
• InChIKey: FUSULGIWOQSMAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7106986
• LogD (pH = 7.4): 4.8520894
• Log P: 4.854232
• 摩尔折射率: 165.9079 cm^3
• 极化性: 60.22849 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.7
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8