N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 566642
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H21N5O3S/c1-13-22-17-8-15(4-5-19(17)29-13)27-12-16-9-18(23-28-16)20(26)24(2)7-6-14-10-21-25(3)11-14/h4-5,8-11H,6-7,12H2,1-3H3
• InChIKey: XJRSZAVUDIGNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2094095
• LogD (pH = 7.4): 2.21268
• Log P: 2.212722
• 摩尔折射率: 120.7355 cm^3
• 极化性: 42.03187 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.67
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7