2-methyl-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 757846
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(N1CCC(NC(=O)c2cc3oc(nc3cc2)C)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1ccc2c(c1)oc(n2)C)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-14-22-18-8-7-15(13-19(18)28-14)20(26)23-17-9-11-25(12-10-17)21(27)24-16-5-3-2-4-6-16/h2-8,13,17H,9-12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: NPNWWWYQIAKJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6786399
• LogD (pH = 7.4): 1.6786455
• Log P: 1.678646
• 摩尔折射率: 105.993 cm^3
• 极化性: 40.67105 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.36
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3