3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

• ChemBase编号: 775941
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCC1)CCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCC1OCCN(C1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)8-16(21)17-5-4-14-9-20(6-7-22-14)10-15-13(3)18-11-19-15/h8,11,14H,4-7,9-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: JBFROFVRMJKVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-(2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide
• 别名: 3-methyl-N-(2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholin-2-yl}ethyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 14.049267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1616484
• LogD (pH = 7.4): 0.08105261
• Log P: 0.15692228
• 摩尔折射率: 87.6314 cm^3
• 极化性: 33.465336 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.62
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6