N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 844184
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)Cc1nc(sc1)c1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C29H32N4O2S/c1-20-9-7-12-22-15-23(28(32(2)3)31-27(20)22)17-33(18-25-13-8-14-35-25)26(34)16-24-19-36-29(30-24)21-10-5-4-6-11-21/h4-7,9-12,15,19,25H,8,13-14,16-18H2,1-3H3
• InChIKey: ZSRCNLMPKSYMOI-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-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4973564
• LogD (pH = 7.4): 5.8309
• Log P: 5.8374567
• 摩尔折射率: 155.4911 cm^3
• 极化性: 57.083786 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.38
• LOG S: -6.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7