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

• ChemBase编号: 714449
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(CNC(=O)CSc2ccncc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(NCC(c1cccnc1)N1CCOCC1)CSc1ccncc1
• InChI: InChI=1S/C18H22N4O2S/c23-18(14-25-16-3-6-19-7-4-16)21-13-17(15-2-1-5-20-12-15)22-8-10-24-11-9-22/h1-7,12,17H,8-11,13-14H2,(H,21,23)
• InChIKey: UGPJMJRPAAGAMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.027178941
• LogD (pH = 7.4): 0.32911047
• Log P: 0.33388522
• 摩尔折射率: 98.8306 cm^3
• 极化性: 38.60021 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.18
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7