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

• ChemBase编号: 781346
• 分子式: C22H18N4O4S
• 平均质量: 434.46772
• 单一同位素质量: 434.10487608
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H18N4O4S/c1-13-23-17-9-14(7-8-20(17)31-13)28-12-15-10-18(25-30-15)22(27)26(2)11-21-24-16-5-3-4-6-19(16)29-21/h3-10H,11-12H2,1-2H3
• InChIKey: UKSBXXAVJRMNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-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): 2.9127758
• LogD (pH = 7.4): 2.9159462
• Log P: 2.9159868
• 摩尔折射率: 113.0692 cm^3
• 极化性: 45.092983 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: 3.07
• LOG S: -4.56
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6