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

• ChemBase编号: 595517
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O3S/c1-10(12-3-4-12)19-18(22)15-8-24-17(21-15)9-23-13-5-6-16-14(7-13)20-11(2)25-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,19,22)
• InChIKey: MFVKBCYZZFIMJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.472546
• LogD (pH = 7.4): 2.4756706
• Log P: 2.4757152
• 摩尔折射率: 92.6455 cm^3
• 极化性: 36.808067 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.98
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6