N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 324907
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(n(c2c1cc(NC(=O)N1C(c3noc(c3)C)CCCC1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-4-20-23-16-13-15(9-10-19(16)25(20)5-2)22-21(27)26-11-7-6-8-18(26)17-12-14(3)28-24-17/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,22,27)
• InChIKey: NDBVPZJVNYAUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1,2-diethyl-1,3-benzodiazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.824112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8853498
• LogD (pH = 7.4): 3.4316654
• Log P: 3.4474797
• 摩尔折射率: 109.5839 cm^3
• 极化性: 41.836956 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4