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

• ChemBase编号: 681715
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H19N3O4S/c1-12-4-5-15(27-12)9-23(3)20(24)17-10-26-19(22-17)11-25-14-6-7-18-16(8-14)21-13(2)28-18/h4-8,10H,9,11H2,1-3H3
• InChIKey: QRCQDKLSXZPJAZ-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-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(5-methyl-2-furyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4833512
• LogD (pH = 7.4): 2.48648
• Log P: 2.48652
• 摩尔折射率: 103.3346 cm^3
• 极化性: 40.2506 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.83
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6