N-[(2-methoxyphenyl)methyl]-2-[4-(pyrazine-2-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 707932
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2nccnc2)C(CC(=O)NCc2c(OC)cccc2)COCC1
• Canonical SMILES: COc1ccccc1CNC(=O)CC1COCCN1C(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c1-26-17-5-3-2-4-14(17)11-22-18(24)10-15-13-27-9-8-23(15)19(25)16-12-20-6-7-21-16/h2-7,12,15H,8-11,13H2,1H3,(H,22,24)
• InChIKey: TWRJOBHMWIXTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[4-(pyrazine-2-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[4-(pyrazine-2-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(2-methoxybenzyl)-2-[4-(2-pyrazinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.814671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23845857
• LogD (pH = 7.4): -0.23845834
• Log P: -0.23845832
• 摩尔折射率: 97.5674 cm^3
• 极化性: 37.601093 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.32
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6