2-chloro-N-({1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 699390
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O4/c1-12-15(11-24)17(22-27-12)19(26)23-8-4-5-13(10-23)9-21-18(25)14-6-2-3-7-16(14)20/h2-3,6-7,13,24H,4-5,8-11H2,1H3,(H,21,25)
• InChIKey: VJBUCQOJTPNNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-[(1-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}piperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.320869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4442464
• LogD (pH = 7.4): 1.444246
• Log P: 1.4442465
• 摩尔折射率: 102.9855 cm^3
• 极化性: 38.121666 Å^3
• 极化表面积: 95.67 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: 2
• Log P: -0.89
• LOG S: -2.61
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5