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

• ChemBase编号: 724919
• 分子式: C19H18N4O4S
• 平均质量: 398.43562
• 单一同位素质量: 398.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H18N4O4S/c1-11-6-14(27-22-11)8-23(3)19(24)16-9-26-18(21-16)10-25-13-4-5-17-15(7-13)20-12(2)28-17/h4-7,9H,8,10H2,1-3H3
• InChIKey: KSIRHBWRONZIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6394554
• LogD (pH = 7.4): 1.6425886
• Log P: 1.6426288
• 摩尔折射率: 101.705 cm^3
• 极化性: 39.39808 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: -0.08
• LOG S: -3.35
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6