N,2-dimethyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide

• ChemBase编号: 425019
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)(C)C
• InChI: InChI=1S/C18H20N4O4S/c1-10-20-12-7-11(5-6-14(12)27-10)25-9-15-21-13(8-26-15)16(23)22-18(2,3)17(24)19-4/h5-8H,9H2,1-4H3,(H,19,24)(H,22,23)
• InChIKey: FGXMDZANSXMNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• IUPAC传统名: N,2-dimethyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.410344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1716408
• LogD (pH = 7.4): 1.174766
• Log P: 1.1748098
• 摩尔折射率: 98.2954 cm^3
• 极化性: 38.78828 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.45
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6