N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-2-carboxamide

• ChemBase编号: 600318
• 分子式: C20H23N5O4S
• 平均质量: 429.49272
• 单一同位素质量: 429.14707524
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CN1CCOC1=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H23N5O4S/c1-13-22-23-19(30-13)14-5-4-6-15(11-14)21-18(27)16-7-2-3-8-25(16)17(26)12-24-9-10-29-20(24)28/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,21,27)
• InChIKey: OTMDWMLDIPWDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88070506
• LogD (pH = 7.4): 0.88071054
• Log P: 0.8807115
• 摩尔折射率: 122.7368 cm^3
• 极化性: 42.481716 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.71
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5