N-(5-methyl-1,2-oxazol-3-yl)-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 536142
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)27-18-8-4-6-16(11-18)21(26)17-7-5-9-24(12-17)13-20(25)22-19-10-15(3)28-23-19/h4,6,8,10-11,14,17H,5,7,9,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: YCKUSNIIPMGFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3404028
• LogD (pH = 7.4): 2.8474422
• Log P: 2.8599877
• 摩尔折射率: 108.9308 cm^3
• 极化性: 40.671112 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.58
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7