N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 459393
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2cc(NC(=O)COC)ccc2C)CCC1
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1CCCC(C1)c1noc(n1)C)C
• InChI: InChI=1S/C19H25N5O4/c1-12-6-7-15(21-17(25)11-27-3)9-16(12)22-19(26)24-8-4-5-14(10-24)18-20-13(2)28-23-18/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: HQECSOIUMPNHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-(2-methoxyacetamido)-2-methylphenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-{5-[(methoxyacetyl)amino]-2-methylphenyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0087688
• LogD (pH = 7.4): 2.0087674
• Log P: 2.0087688
• 摩尔折射率: 107.0721 cm^3
• 极化性: 38.71224 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.63
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5