N-cyclopropyl-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 836670
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N1CCOCC1)CN(C(=O)Cc1c(ccc(c1)OC)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCOCC1)F)OC
• InChI: InChI=1S/C27H30FN3O4/c1-33-23-7-8-25(34-2)19(14-23)15-26(32)31(22-5-6-22)17-20-13-18-3-4-21(28)16-24(18)29-27(20)30-9-11-35-12-10-30/h3-4,7-8,13-14,16,22H,5-6,9-12,15,17H2,1-2H3
• InChIKey: CLNWFQNAHUIPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}acetamide
• 别名: N-cyclopropyl-2-(2,5-dimethoxyphenyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.814743
• LogD (pH = 7.4): 3.9091055
• Log P: 3.9104562
• 摩尔折射率: 131.6857 cm^3
• 极化性: 51.212147 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.68
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6