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

• ChemBase编号: 341741
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(=O)N)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C17H18N4O4S/c1-9-19-11-6-10(4-5-13(11)26-9)24-8-14-20-12(7-25-14)15(22)21-17(2,3)16(18)23/h4-7H,8H2,1-3H3,(H2,18,23)(H,21,22)
• InChIKey: CTMFBANURFDFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• IUPAC传统名: 2-methyl-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanamide
• 别名: N-(2-amino-1,1-dimethyl-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: 12.413366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9479647
• LogD (pH = 7.4): 0.95109
• Log P: 0.95113367
• 摩尔折射率: 93.3987 cm^3
• 极化性: 36.95769 Å^3
• 极化表面积: 120.34 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: 0.22
• LOG S: -3.43
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6