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

• ChemBase编号: 860397
• 分子式: C31H31FN2O5
• 平均质量: 530.5866432
• 单一同位素质量: 530.22170032
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cc(c(c2)OC)OC)c1cc(OC)ccc1)CC1OCCC1)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1ccccc1F)CC1CCCO1)OC
• InChI: InChI=1S/C31H31FN2O5/c1-36-23-9-6-8-20(15-23)30-22(14-21-16-28(37-2)29(38-3)17-27(21)33-30)18-34(19-24-10-7-13-39-24)31(35)25-11-4-5-12-26(25)32/h4-6,8-9,11-12,14-17,24H,7,10,13,18-19H2,1-3H3
• InChIKey: WTDYZZAEGVARCQ-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}-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-2-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: 58.52444 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: -5.61
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6