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

• ChemBase编号: 412402
• 分子式: C19H18N4O4S
• 平均质量: 398.43562
• 单一同位素质量: 398.10487608
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C19H18N4O4S/c1-11(15-6-7-26-21-15)23(3)19(24)17-9-14(27-22-17)10-25-13-4-5-18-16(8-13)20-12(2)28-18/h4-9,11H,10H2,1-3H3
• InChIKey: MMEXYTBORPIFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5077715
• LogD (pH = 7.4): 2.5109417
• Log P: 2.5109823
• 摩尔折射率: 102.4908 cm^3
• 极化性: 39.47862 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.92
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6