N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 425291
• 分子式: C29H37N3O5
• 平均质量: 507.62118
• 单一同位素质量: 507.2733213
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CC1OCCC1
• Canonical SMILES: COc1cc(CC(=O)N(Cc2cc3cccc(c3nc2N(C)C)C)CC2CCCO2)cc(c1OC)OC
• InChI: InChI=1S/C29H37N3O5/c1-19-9-7-10-21-16-22(29(31(2)3)30-27(19)21)17-32(18-23-11-8-12-37-23)26(33)15-20-13-24(34-4)28(36-6)25(14-20)35-5/h7,9-10,13-14,16,23H,8,11-12,15,17-18H2,1-6H3
• InChIKey: OIIBJZQYNXHZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9550786
• LogD (pH = 7.4): 4.2884746
• Log P: 4.2950296
• 摩尔折射率: 144.9427 cm^3
• 极化性: 56.570454 Å^3
• 极化表面积: 73.36 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: 4.24
• LOG S: -5.27
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6