N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 673886
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(ncc1)C)Cc1c(NC(=O)CC2NCCOC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cn1ccnc1C)CC1COCCN1
• InChI: InChI=1S/C17H22N4O2/c1-13-18-6-8-21(13)11-14-4-2-3-5-16(14)20-17(22)10-15-12-23-9-7-19-15/h2-6,8,15,19H,7,9-12H2,1H3,(H,20,22)
• InChIKey: SKOMVMFOPYKJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{2-[(2-methylimidazol-1-yl)methyl]phenyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.820617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5459514
• LogD (pH = 7.4): -0.052004542
• Log P: 0.75043
• 摩尔折射率: 89.4042 cm^3
• 极化性: 33.999546 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5