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

• ChemBase编号: 493057
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1ccc(NC(=O)C)cc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C27H32N4O3/c1-18-7-5-8-21-15-22(26(30(3)4)29-25(18)21)16-31(17-24-9-6-14-34-24)27(33)20-10-12-23(13-11-20)28-19(2)32/h5,7-8,10-13,15,24H,6,9,14,16-17H2,1-4H3,(H,28,32)
• InChIKey: KKOKVUHSVNXJQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6856775
• LogD (pH = 7.4): 4.0190344
• Log P: 4.025588
• 摩尔折射率: 136.3647 cm^3
• 极化性: 51.839626 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 4.51
• LOG S: -6.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6