N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-(morpholin-4-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 660099
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1ccc(N2CCOCC2)cc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C29H36N4O3/c1-21-6-4-7-23-18-24(28(31(2)3)30-27(21)23)19-33(20-26-8-5-15-36-26)29(34)22-9-11-25(12-10-22)32-13-16-35-17-14-32/h4,6-7,9-12,18,26H,5,8,13-17,19-20H2,1-3H3
• InChIKey: LNHDKEGWNJZOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-(morpholin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-(morpholin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-4-(4-morpholinyl)-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): 4.3375096
• LogD (pH = 7.4): 4.6708674
• Log P: 4.677421
• 摩尔折射率: 145.0048 cm^3
• 极化性: 55.4319 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.15
• LOG S: -5.83
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6