4-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 816715
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1sc(nc1C)C(C)C)ccc2
• InChI: InChI=1S/C20H23N3O2S/c1-12(2)20-23-14(4)18(26-20)19(24)21-10-11-25-16-7-5-6-15-9-8-13(3)22-17(15)16/h5-9,12H,10-11H2,1-4H3,(H,21,24)
• InChIKey: ULNWWNSVTSFERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.840921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.265866
• LogD (pH = 7.4): 3.2697756
• Log P: 3.269826
• 摩尔折射率: 102.3242 cm^3
• 极化性: 40.48578 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6