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

• ChemBase编号: 851503
• 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)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H20N4O4S/c1-4-12(17(23)19-3)22-18(24)14-8-26-16(21-14)9-25-11-5-6-15-13(7-11)20-10(2)27-15/h5-8,12H,4,9H2,1-3H3,(H,19,23)(H,22,24)
• InChIKey: MOWXTLAKVSRZLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.279254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2613974
• LogD (pH = 7.4): 1.2645211
• Log P: 1.2645663
• 摩尔折射率: 98.1061 cm^3
• 极化性: 38.788296 Å^3
• 极化表面积: 106.35 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: 2
• Log P: 0.32
• LOG S: -3.62
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7