N4-cyclohexyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]morpholine-2,4-dicarboxamide

• ChemBase编号: 516885
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: C(=O)(N1CC(C(=O)NCCc2n(cnn2)CC)OCC1)NC1CCCCC1
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1OCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H30N6O3/c1-2-23-13-20-22-16(23)8-9-19-17(25)15-12-24(10-11-27-15)18(26)21-14-6-4-3-5-7-14/h13-15H,2-12H2,1H3,(H,19,25)(H,21,26)
• InChIKey: VEWRKWSMFNSULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclohexyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]morpholine-2,4-dicarboxamide
• IUPAC传统名: N4-cyclohexyl-N2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]morpholine-2,4-dicarboxamide
• 别名: N~4~-cyclohexyl-N~2~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,4-morpholinedicarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.643797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46930996
• LogD (pH = 7.4): -0.46914995
• Log P: -0.4691479
• 摩尔折射率: 101.9255 cm^3
• 极化性: 38.51581 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6