N-[1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 702712
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H20N4O4S/c1-11(24)20-13-5-6-23(8-13)19(25)16-9-27-18(22-16)10-26-14-3-4-17-15(7-14)21-12(2)28-17/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,20,24)
• InChIKey: DPEDYKKDRUQQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.420439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46913463
• LogD (pH = 7.4): 0.47226351
• Log P: 0.4723036
• 摩尔折射率: 101.1416 cm^3
• 极化性: 39.904373 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.29
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5