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

• ChemBase编号: 667146
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(C(=O)N(C(C)C)CC=C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: C=CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C(C)C
• InChI: InChI=1S/C19H21N3O3S/c1-5-8-22(12(2)3)19(23)16-10-25-18(21-16)11-24-14-6-7-17-15(9-14)20-13(4)26-17/h5-7,9-10,12H,1,8,11H2,2-4H3
• InChIKey: JKVNMCVYBKZLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(prop-2-en-1-yl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-isopropyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-allyl-N-isopropyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]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): 3.0037029
• LogD (pH = 7.4): 3.0068316
• Log P: 3.0068717
• 摩尔折射率: 99.5115 cm^3
• 极化性: 39.121326 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7