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

• ChemBase编号: 762078
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(C(=O)NCCSc2ccccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCSc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-19(21-9-14-25-17-6-2-1-3-7-17)18(16-5-4-8-20-15-16)22-10-12-24-13-11-22/h1-8,15,18H,9-14H2,(H,21,23)
• InChIKey: NDNDYEARCSPSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6941999
• LogD (pH = 7.4): 1.7545727
• Log P: 1.7553953
• 摩尔折射率: 101.1182 cm^3
• 极化性: 39.49359 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.98
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7