N-[(5-ethylpyridin-2-yl)methyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 380822
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H20N4O3S/c1-3-14-4-5-15(22-10-14)11-23-21(26)19-9-17(28-25-19)12-27-16-6-7-20-18(8-16)24-13(2)29-20/h4-10H,3,11-12H2,1-2H3,(H,23,26)
• InChIKey: WSUZPSGROYYSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.057076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.041515
• LogD (pH = 7.4): 3.0936015
• Log P: 3.094314
• 摩尔折射率: 109.1435 cm^3
• 极化性: 42.464283 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: 3.65
• LOG S: -6.36
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6