N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-fluoro-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 673931
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1c(F)cccc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1F)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C28H28FN3O4/c1-34-24-11-12-25(35-2)26-22(24)16-19(27(30-26)31-13-5-6-14-31)17-32(18-20-8-7-15-36-20)28(33)21-9-3-4-10-23(21)29/h3-4,7-12,15-16H,5-6,13-14,17-18H2,1-2H3
• InChIKey: UPZOGZFMQOYGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-fluoro-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-fluoro-N-(furan-2-ylmethyl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-fluoro-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.849911
• LogD (pH = 7.4): 4.8734355
• Log P: 4.873744
• 摩尔折射率: 135.8931 cm^3
• 极化性: 51.97298 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.55
• LOG S: -7.04
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6