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

• ChemBase编号: 675385
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)F)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)F)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C27H30FN3O3/c1-33-23-11-8-20-15-21(26(29-25(20)16-23)30-12-2-3-13-30)17-31(18-24-5-4-14-34-24)27(32)19-6-9-22(28)10-7-19/h6-11,15-16,24H,2-5,12-14,17-18H2,1H3
• InChIKey: QHOOXTBURPNKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-fluoro-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-fluoro-N-{[7-methoxy-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): 4.155955
• LogD (pH = 7.4): 4.652866
• Log P: 4.6652846
• 摩尔折射率: 130.6811 cm^3
• 极化性: 50.311745 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: 5.67
• LOG S: -5.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6