N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}morpholine-2-carboxamide

• ChemBase编号: 761974
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(c(ncc1)C)Cc1c(NC(=O)C2OCCNC2)cccc1
• Canonical SMILES: O=C(C1CNCCO1)Nc1ccccc1Cn1ccnc1C
• InChI: InChI=1S/C16H20N4O2/c1-12-18-6-8-20(12)11-13-4-2-3-5-14(13)19-16(21)15-10-17-7-9-22-15/h2-6,8,15,17H,7,9-11H2,1H3,(H,19,21)
• InChIKey: CFBZQTBJGQTCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}morpholine-2-carboxamide
• IUPAC传统名: N-{2-[(2-methylimidazol-1-yl)methyl]phenyl}morpholine-2-carboxamide
• 别名: N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.605651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.535468
• LogD (pH = 7.4): -0.061659966
• Log P: 0.66560644
• 摩尔折射率: 84.7799 cm^3
• 极化性: 32.160133 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.21
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4