3-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 747553
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-13-17(22-19(25-13)15-3-2-4-16(20)11-15)12-23-9-7-14(8-10-23)5-6-18(21)24/h2-4,11,14H,5-10,12H2,1H3,(H2,21,24)
• InChIKey: YINYEYBLDYCLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide
• 别名: 3-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.068909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08281871
• LogD (pH = 7.4): 1.8558902
• Log P: 2.6657202
• 摩尔折射率: 109.2242 cm^3
• 极化性: 38.793438 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6