N-(5-chloro-2-methoxyphenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 683754
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)noc(c1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1noc(c1)C)Cl
• InChI: InChI=1S/C20H24ClN3O4/c1-13-10-17(23-28-13)20(26)24-9-3-4-14(12-24)5-8-19(25)22-16-11-15(21)6-7-18(16)27-2/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: CYTLYGAVIYUCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.886105
• LogD (pH = 7.4): 2.8861
• Log P: 2.886105
• 摩尔折射率: 108.1758 cm^3
• 极化性: 40.184376 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.66
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5