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

• ChemBase编号: 512278
• 分子式: C31H31FN2O5
• 平均质量: 530.5866432
• 单一同位素质量: 530.22170032
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1cc(F)ccc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1cccc(c1)F)CC1CCCO1)OC
• InChI: InChI=1S/C31H31FN2O5/c1-36-26-12-5-4-11-24(26)29-21(17-25-27(37-2)13-14-28(38-3)30(25)33-29)18-34(19-23-10-7-15-39-23)31(35)20-8-6-9-22(32)16-20/h4-6,8-9,11-14,16-17,23H,7,10,15,18-19H2,1-3H3
• InChIKey: OLFAXHZHQBIIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(2-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): 5.2746587
• LogD (pH = 7.4): 5.2747183
• Log P: 5.2747188
• 摩尔折射率: 146.0886 cm^3
• 极化性: 58.53566 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: 5.45
• LOG S: -6.15
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6