N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 328323
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1(c(nnc1)CNC(=O)C1OCCNC1)C1CCCCC1
• Canonical SMILES: O=C(C1CNCCO1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C14H23N5O2/c20-14(12-8-15-6-7-21-12)16-9-13-18-17-10-19(13)11-4-2-1-3-5-11/h10-12,15H,1-9H2,(H,16,20)
• InChIKey: YFEDDNWKMORMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.700455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7568119
• LogD (pH = 7.4): -1.0602316
• Log P: -0.5630414
• 摩尔折射率: 79.3382 cm^3
• 极化性: 30.291811 Å^3
• 极化表面积: 81.07 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: -0.59
• LOG S: -2.15
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4