N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 516461
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CCC(c3n[nH]cc3C)CC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C19H23N5O3/c1-3-24-15-5-4-14(10-16(15)27-19(24)26)21-18(25)23-8-6-13(7-9-23)17-12(2)11-20-22-17/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: TYEXAZPMMOURFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.033663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1226122
• LogD (pH = 7.4): 2.1226933
• Log P: 2.1226954
• 摩尔折射率: 102.5781 cm^3
• 极化性: 37.848877 Å^3
• 极化表面积: 90.56 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: 1.86
• LOG S: -3.48
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 3