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

• ChemBase编号: 499264
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(C(=O)N(C2CC2)CCC)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C1CC1
• InChI: InChI=1S/C19H21N3O3S/c1-3-8-22(13-4-5-13)19(23)16-10-25-18(21-16)11-24-14-6-7-17-15(9-14)20-12(2)26-17/h6-7,9-10,13H,3-5,8,11H2,1-2H3
• InChIKey: LPEMBFQDWJEAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-propyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-propyl-1,3-oxazole-4-carboxamide
• 别名: N-cyclopropyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-propyl-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): 2.8439648
• LogD (pH = 7.4): 2.8470938
• Log P: 2.8471339
• 摩尔折射率: 97.6652 cm^3
• 极化性: 38.64388 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: 1.25
• LOG S: -2.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7