2-{4-[(3-cyanophenyl)methyl]morpholin-3-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 367951
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(CC(=O)NCCc2nccnc2)COCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCOCC1CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C20H23N5O2/c21-12-16-2-1-3-17(10-16)14-25-8-9-27-15-19(25)11-20(26)24-5-4-18-13-22-6-7-23-18/h1-3,6-7,10,13,19H,4-5,8-9,11,14-15H2,(H,24,26)
• InChIKey: ZRJPHTUXGYHWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-cyanophenyl)methyl]morpholin-3-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[(3-cyanophenyl)methyl]morpholin-3-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-[4-(3-cyanobenzyl)-3-morpholinyl]-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.368203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8061711
• LogD (pH = 7.4): 0.28351602
• Log P: 0.35134777
• 摩尔折射率: 101.0459 cm^3
• 极化性: 39.231472 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.82
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7