1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 487631
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H23N5O3S/c1-3-15-12-18(29-25-15)21(28)26-10-5-4-9-17(26)19(27)22-16-8-6-7-14(11-16)20-24-23-13(2)30-20/h6-8,11-12,17H,3-5,9-10H2,1-2H3,(H,22,27)
• InChIKey: YAYOBKUZONFFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(3-ethyl-5-isoxazolyl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.2851784
• Log P: 2.2851794
• 摩尔折射率: 126.5904 cm^3
• 极化性: 42.879883 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.075052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2851722

Provided by Chembridge

• Log P: 2.5
• LOG S: -6.04
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1