5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 768275
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C19H19N3O3S/c1-13-3-2-4-15(11-13)25-14-5-7-21(8-6-14)18(24)16-12-17(23)20-19-22(16)9-10-26-19/h2-4,9-12,14H,5-8H2,1H3
• InChIKey: YBDBDPRBTWKFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0181785
• LogD (pH = 7.4): 2.0181792
• Log P: 2.0181792
• 摩尔折射率: 101.9596 cm^3
• 极化性: 38.45186 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3