N-({1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 480825
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(CNC(=O)C)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O4/c1-14-6-4-7-15(2)20(14)27-13-18-10-19(23-28-18)21(26)24-9-5-8-17(12-24)11-22-16(3)25/h4,6-7,10,17H,5,8-9,11-13H2,1-3H3,(H,22,25)
• InChIKey: WQMJECJDRMRXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.892152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0674615
• LogD (pH = 7.4): 2.0674615
• Log P: 2.0674615
• 摩尔折射率: 106.5803 cm^3
• 极化性: 40.04188 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: 1.2
• LOG S: -4.6
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6