1,3-dimethyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 381103
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H20N4O4S/c1-11-18(24)22(3)6-7-23(11)19(25)15-9-27-17(21-15)10-26-13-4-5-16-14(8-13)20-12(2)28-16/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: HWNJFTPSGUDQQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.661964
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0147022
• LogD (pH = 7.4): 1.017831
• Log P: 1.017871
• 摩尔折射率: 101.4065 cm^3
• 极化性: 39.904316 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.79
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4