N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 685620
• 分子式: C32H33FN2O5
• 平均质量: 544.6132232
• 单一同位素质量: 544.23735039
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)Cc1ccc(F)cc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)Cc1ccc(cc1)F)CC1CCCO1)OC
• InChI: InChI=1S/C32H33FN2O5/c1-37-27-9-5-4-8-25(27)31-22(18-26-28(38-2)14-15-29(39-3)32(26)34-31)19-35(20-24-7-6-16-40-24)30(36)17-21-10-12-23(33)13-11-21/h4-5,8-15,18,24H,6-7,16-17,19-20H2,1-3H3
• InChIKey: JNQAHLCJMJEWHK-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}-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-(4-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.254824
• LogD (pH = 7.4): 5.2548833
• Log P: 5.2548842
• 摩尔折射率: 150.14 cm^3
• 极化性: 60.596687 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.3
• LOG S: -6.28
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7