2-(morpholin-4-yl)-N-{4-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 495317
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(ncc1)c1ccncc1)c1ccc(NC(=O)CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1c1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C20H21N5O2/c26-19(15-24-11-13-27-14-12-24)23-17-1-3-18(4-2-17)25-10-9-22-20(25)16-5-7-21-8-6-16/h1-10H,11-15H2,(H,23,26)
• InChIKey: IMTXOAFHMFPIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{4-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{4-[2-(pyridin-4-yl)imidazol-1-yl]phenyl}acetamide
• 别名: 2-morpholin-4-yl-N-[4-(2-pyridin-4-yl-1H-imidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.704614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8774999
• LogD (pH = 7.4): 1.4422903
• Log P: 1.4542165
• 摩尔折射率: 124.3176 cm^3
• 极化性: 40.519463 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5