N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 748644
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc(n2nnnc2)cc(c1C)C
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-12-8-15(26-11-20-23-24-26)10-16(14(12)3)21-19(27)25-7-5-4-6-18(25)17-9-13(2)28-22-17/h8-11,18H,4-7H2,1-3H3,(H,21,27)
• InChIKey: KMGXNGUIYPJDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.229261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8214028
• LogD (pH = 7.4): 2.8214035
• Log P: 2.821404
• 摩尔折射率: 108.9778 cm^3
• 极化性: 39.213524 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.34
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3