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

• ChemBase编号: 858874
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCC1CCOCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H21N3O4S/c1-12-21-16-8-14(2-3-18(16)27-12)25-11-15-9-17(22-26-15)19(23)20-10-13-4-6-24-7-5-13/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,20,23)
• InChIKey: HHIDUVVMXYQCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1771555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9666277
• LogD (pH = 7.4): 1.9697914
• Log P: 1.9698384
• 摩尔折射率: 100.8613 cm^3
• 极化性: 39.366714 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.4
• LOG S: -4.93
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6