N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 864872
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(cc1)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)C)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H33N3O4/c1-18-8-10-19(11-9-18)27(31)30(17-21-7-6-14-34-21)16-20-15-22-23(32-4)12-13-24(33-5)25(22)28-26(20)29(2)3/h8-13,15,21H,6-7,14,16-17H2,1-5H3
• InChIKey: AWAWEGVXDRYKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.444843
• LogD (pH = 7.4): 4.472175
• Log P: 4.472535
• 摩尔折射率: 134.4281 cm^3
• 极化性: 52.00038 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: 5.6
• LOG S: -5.58
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5