N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 613106
• 分子式: C31H31FN2O5
• 平均质量: 530.5866432
• 单一同位素质量: 530.22170032
• SMILES: n1c(c(CN(C(=O)c2cc(F)ccc2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1cccc(c1)F)CC1CCCO1)OC
• InChI: InChI=1S/C31H31FN2O5/c1-36-25-10-5-7-20(15-25)30-23(13-22-16-28(37-2)29(38-3)17-27(22)33-30)18-34(19-26-11-6-12-39-26)31(35)21-8-4-9-24(32)14-21/h4-5,7-10,13-17,26H,6,11-12,18-19H2,1-3H3
• InChIKey: QDBTUDGLXDOGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-3-fluoro-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): 5.260706
• LogD (pH = 7.4): 5.2745395
• Log P: 5.2747188
• 摩尔折射率: 146.0886 cm^3
• 极化性: 58.52295 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 5.66
• LOG S: -5.17
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6