N-{[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 690063
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)c2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H23N3O4/c1-13-9-17(22-27-13)19(24)21-11-14-3-2-7-23(12-14)20(25)16-4-5-18-15(10-16)6-8-26-18/h4-5,9-10,14H,2-3,6-8,11-12H2,1H3,(H,21,24)
• InChIKey: FZRUACVCGWXNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-3-yl]methyl}-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.430818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4897685
• LogD (pH = 7.4): 1.4897653
• Log P: 1.4897689
• 摩尔折射率: 101.1376 cm^3
• 极化性: 37.280212 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4