N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 549674
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C26H31N3O3S/c1-18-9-13-33-24(18)26(30)29(17-22-6-5-12-32-22)16-20-14-19-7-8-21(31-2)15-23(19)27-25(20)28-10-3-4-11-28/h7-9,13-15,22H,3-6,10-12,16-17H2,1-2H3
• InChIKey: CPXOFVWCFMDXHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4395576
• LogD (pH = 7.4): 4.9364667
• Log P: 4.9488854
• 摩尔折射率: 132.3958 cm^3
• 极化性: 51.086895 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.72
• LOG S: -5.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6