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

• ChemBase编号: 472482
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(C(=O)N(C(C(=O)NC)C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C18H20N4O4S/c1-10(17(23)19-3)22(4)18(24)14-8-26-16(21-14)9-25-12-5-6-15-13(7-12)20-11(2)27-15/h5-8,10H,9H2,1-4H3,(H,19,23)
• InChIKey: STNICCGURYEXIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96255106
• LogD (pH = 7.4): 0.9656798
• Log P: 0.96571994
• 摩尔折射率: 98.4788 cm^3
• 极化性: 38.788177 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -0.96
• LOG S: -2.52
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6