N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 435503
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c2c(no1)cccc2)C(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1onc2c1cccc2)C(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-13-5-4-10-25(12-13)18-9-8-14(20(22)26)11-17(18)23-21(27)19-15-6-2-3-7-16(15)24-28-19/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: IORFBIIAGOSTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2,1-benzoxazole-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.013114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.897627
• LogD (pH = 7.4): 2.8980045
• Log P: 2.8990273
• 摩尔折射率: 109.1098 cm^3
• 极化性: 40.74668 Å^3
• 极化表面积: 101.46 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.78
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4