N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 583585
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc3oc(nc3cc2)SCC)CCC1
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N6O2S/c1-3-27-18-21-14-7-6-13(9-15(14)26-18)20-17(25)24-8-4-5-12(10-24)16-19-11(2)22-23-16/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,25)(H,19,22,23)
• InChIKey: SPEJOOQXPCCKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.075781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3151455
• LogD (pH = 7.4): 3.3065512
• Log P: 3.315362
• 摩尔折射率: 106.655 cm^3
• 极化性: 40.5379 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.66
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4