5-[(4-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 760243
• 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)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O3S/c22-12-1-3-20(4-2-12)10-13-7-14(19-24-13)15(23)17-8-11-9-21-5-6-25-16(21)18-11/h5-7,9,12,22H,1-4,8,10H2,(H,17,23)
• InChIKey: GZLSLUZJYALHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-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: 12.031408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7908989
• LogD (pH = 7.4): -0.5088855
• Log P: -0.39663467
• 摩尔折射率: 104.7924 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: -0.44
• LOG S: -2.77
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 5