5-[(3-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 641773
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12nc(cn1ccs2)CNC(=O)c1noc(c1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O3S/c22-12-2-1-3-20(9-12)10-13-6-14(19-24-13)15(23)17-7-11-8-21-4-5-25-16(21)18-11/h4-6,8,12,22H,1-3,7,9-10H2,(H,17,23)
• InChIKey: AZDWSDUWVCVDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.031107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4128466
• LogD (pH = 7.4): -0.07183876
• Log P: 0.06076825
• 摩尔折射率: 104.5716 cm^3
• 极化性: 34.82243 Å^3
• 极化表面积: 95.9 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: 2
• Log P: 0.01
• LOG S: -3.15
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 5