4-methoxy-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 325244
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)CC2OCCC2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)SC)CC1CCCO1
• InChI: InChI=1S/C28H33N3O3S/c1-33-23-10-7-20(8-11-23)28(32)31(19-24-6-5-15-34-24)18-22-16-21-9-12-25(35-2)17-26(21)29-27(22)30-13-3-4-14-30/h7-12,16-17,24H,3-6,13-15,18-19H2,1-2H3
• InChIKey: BAVSLZVSAZJYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-methoxy-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-methoxy-N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.008342
• LogD (pH = 7.4): 5.1486707
• Log P: 5.1507998
• 摩尔折射率: 143.2236 cm^3
• 极化性: 55.556526 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.93
• LOG S: -6.04
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6