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

• ChemBase编号: 530884
• 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)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H20N4O4S/c1-11-20-13-8-12(4-5-15(13)27-11)25-10-17-21-14(9-26-17)18(24)22(3)7-6-16(23)19-2/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,23)
• InChIKey: MWIRZXTUYYRJIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63079953
• LogD (pH = 7.4): 0.63392836
• Log P: 0.6339684
• 摩尔折射率: 98.6843 cm^3
• 极化性: 38.788235 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -1.14
• LOG S: -2.37
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7