4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 658729
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1CCC(c3nc(n[nH]3)C)CC1)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C17H20N6O3/c1-10-18-15(21-20-10)11-5-7-23(8-6-11)16(24)19-12-3-4-14-13(9-12)22(2)17(25)26-14/h3-4,9,11H,5-8H2,1-2H3,(H,19,24)(H,18,20,21)
• InChIKey: XTBKCRBZBMRHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2009583
• LogD (pH = 7.4): 1.1934992
• Log P: 1.2011659
• 摩尔折射率: 96.436 cm^3
• 极化性: 35.17 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.12
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 2