N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 673536
• 分子式: C30H29FN2O3
• 平均质量: 484.5612632
• 单一同位素质量: 484.21622102
• SMILES: n1c(c(CN(C2CC2)C(=O)CCc2c(OC)cccc2)cc2c1cc(cc2)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(F)ccc2cc1CN(C(=O)CCc1ccccc1OC)C1CC1
• InChI: InChI=1S/C30H29FN2O3/c1-35-26-14-8-21(9-15-26)30-23(17-22-7-11-24(31)18-27(22)32-30)19-33(25-12-13-25)29(34)16-10-20-5-3-4-6-28(20)36-2/h3-9,11,14-15,17-18,25H,10,12-13,16,19H2,1-2H3
• InChIKey: SNKCUKZRCOADEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9023333
• LogD (pH = 7.4): 5.9040775
• Log P: 5.9040995
• 摩尔折射率: 137.2343 cm^3
• 极化性: 55.56044 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.89
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7