3-(1,3-benzoxazol-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 865805
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)Nc2nc(ns2)C)CCC1
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H17N5O2S/c1-10-17-15(24-20-10)19-16(22)21-8-4-5-11(9-21)14-18-12-6-2-3-7-13(12)23-14/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,19,20,22)
• InChIKey: QSHJBIUSAHSNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzoxazol-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1,3-benzoxazol-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 3-(1,3-benzoxazol-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9656448
• LogD (pH = 7.4): 2.9650455
• Log P: 2.9656591
• 摩尔折射率: 91.2585 cm^3
• 极化性: 34.79711 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2