N-(2,1,3-benzothiadiazol-4-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 363236
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2c3nsnc3ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1cccc2c1nsn2
• InChI: InChI=1S/C17H20N6O2S/c1-10(2)15-19-16(25-20-15)11-5-4-8-23(9-11)17(24)18-12-6-3-7-13-14(12)22-26-21-13/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,18,24)
• InChIKey: MKCSGMFCDBNYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-4-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-4-yl)-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-2,1,3-benzothiadiazol-4-yl-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.433462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.726129
• LogD (pH = 7.4): 3.726091
• Log P: 3.7261295
• 摩尔折射率: 100.3983 cm^3
• 极化性: 37.6436 Å^3
• 极化表面积: 97.04 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: 1.64
• LOG S: -3.32
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3