N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 841078
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H20N4O3S/c1-13-14(2)29-19(24-13)8-10-23-21(26)17-11-16(28-25-17)12-27-18-7-3-5-15-6-4-9-22-20(15)18/h3-7,9,11H,8,10,12H2,1-2H3,(H,23,26)
• InChIKey: SKNGBVXCBKFVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9109902
• LogD (pH = 7.4): 2.9130588
• Log P: 2.9130917
• 摩尔折射率: 109.4729 cm^3
• 极化性: 42.463577 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.35
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7