N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 774140
• 分子式: C29H37N3O5
• 平均质量: 507.62118
• 单一同位素质量: 507.2733213
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)CC1CCCO1
• InChI: InChI=1S/C29H37N3O5/c1-31(2)29-21(17-23-25(35-4)13-14-26(36-5)28(23)30-29)18-32(19-22-10-8-16-37-22)27(33)15-12-20-9-6-7-11-24(20)34-3/h6-7,9,11,13-14,17,22H,8,10,12,15-16,18-19H2,1-5H3
• InChIKey: YBXGNGHVTDUCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1984797
• LogD (pH = 7.4): 4.2258162
• Log P: 4.2261767
• 摩尔折射率: 144.5025 cm^3
• 极化性: 56.65278 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.47
• LOG S: -5.45
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7