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

• ChemBase编号: 659981
• 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)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H20N4O4S/c1-10(17(23)19-3)7-20-18(24)14-8-26-16(22-14)9-25-12-4-5-15-13(6-12)21-11(2)27-15/h4-6,8,10H,7,9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: CRIGEGYFNOIXAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.206553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95010966
• LogD (pH = 7.4): 0.9532326
• Log P: 0.95327866
• 摩尔折射率: 98.3621 cm^3
• 极化性: 38.78835 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: -0.36
• LOG S: -3.03
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7