2-(morpholin-3-yl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)acetamide

• ChemBase编号: 421358
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(CC1NCCOC1)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)SCCc1ccccn1)CC1NCCOC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(13-17-14-24-11-10-21-17)22-16-4-6-18(7-5-16)25-12-8-15-3-1-2-9-20-15/h1-7,9,17,21H,8,10-14H2,(H,22,23)
• InChIKey: WDLMYZWPGNEYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)acetamide
• 别名: 2-(3-morpholinyl)-N-(4-{[2-(2-pyridinyl)ethyl]thio}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.139408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41127017
• LogD (pH = 7.4): 1.5705816
• Log P: 2.1474106
• 摩尔折射率: 101.9404 cm^3
• 极化性: 39.407597 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.53
• LOG S: -1.81
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7