N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(methylamino)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 818794
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCNC)C
• Canonical SMILES: CNCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-19-13-8-12(4-5-15(13)25-11)23-10-16-20-14(9-24-16)17(22)21(3)7-6-18-2/h4-5,8-9,18H,6-7,10H2,1-3H3
• InChIKey: HGCYYHHGIGJJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.046113
• LogD (pH = 7.4): -0.9920206
• Log P: 1.1378355
• 摩尔折射率: 93.9058 cm^3
• 极化性: 37.221703 Å^3
• 极化表面积: 80.49 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: -0.52
• LOG S: -2.69
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7