2-(morpholin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 489399
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(C(=O)NCCc2ncccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c23-18(21-9-6-16-5-1-2-8-20-16)17(15-4-3-7-19-14-15)22-10-12-24-13-11-22/h1-5,7-8,14,17H,6,9-13H2,(H,21,23)
• InChIKey: DQHQOQHHHRUSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-morpholin-4-yl-2-pyridin-3-yl-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.912456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25081915
• LogD (pH = 7.4): 0.4081874
• Log P: 0.41042808
• 摩尔折射率: 90.7 cm^3
• 极化性: 35.550106 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6