5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 751719
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-5-8-24-16(12)11-19(2)17(22)15-9-14(23-18-15)10-20-6-3-13(21)4-7-20/h5,8-9,13,21H,3-4,6-7,10-11H2,1-2H3
• InChIKey: HETMNABJZKTGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031673856
• LogD (pH = 7.4): 1.2399328
• Log P: 1.3518673
• 摩尔折射率: 94.688 cm^3
• 极化性: 35.36293 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.12
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5