2-chloro-N-({1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 411483
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26ClN3O3/c1-14-17(15(2)28-24-14)9-10-20(26)25-11-5-6-16(13-25)12-23-21(27)18-7-3-4-8-19(18)22/h3-4,7-8,16H,5-6,9-13H2,1-2H3,(H,23,27)
• InChIKey: LAPRXYGVXCFEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-({1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -5.37
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.381796
• LogD (pH = 7.4): 2.3818493
• Log P: 2.3818502
• 摩尔折射率: 109.7855 cm^3
• 极化性: 41.245327 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.60756
• 质子受体: 3