2-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 741154
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N2CCN(Cc3nc(sc3)C)CC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1oc(C)cc(=O)c1
• InChI: InChI=1S/C16H19N3O3S/c1-11-7-14(20)8-15(22-11)16(21)19-5-3-18(4-6-19)9-13-10-23-12(2)17-13/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: OKCVDEKAEFBVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyran-4-one
• 别名: 2-methyl-6-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44651908
• LogD (pH = 7.4): 0.49554804
• Log P: 0.4962104
• 摩尔折射率: 90.4651 cm^3
• 极化性: 33.572197 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.66
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3