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

• ChemBase编号: 358465
• 分子式: C29H35N3O4S
• 平均质量: 521.6709
• 单一同位素质量: 521.23482762
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CC2OCCC2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)SC)CC1CCCO1
• InChI: InChI=1S/C29H35N3O4S/c1-34-26-10-6-9-24(27(26)35-2)29(33)32(19-22-8-7-15-36-22)18-21-16-20-11-12-23(37-3)17-25(20)30-28(21)31-13-4-5-14-31/h6,9-12,16-17,22H,4-5,7-8,13-15,18-19H2,1-3H3
• InChIKey: CGSRCFVFLFNJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2,3-dimethoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8506703
• LogD (pH = 7.4): 4.990999
• Log P: 4.9931283
• 摩尔折射率: 149.6868 cm^3
• 极化性: 58.07134 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.6
• LOG S: -5.71
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6