2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 649648
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ccncc2)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H23N3O2S/c1-25-18-5-3-2-4-16(18)19(23)21-14-17(15-6-8-20-9-7-15)22-10-12-24-13-11-22/h2-9,17H,10-14H2,1H3,(H,21,23)
• InChIKey: CHEYWAYMMLLVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4251175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7160856
• LogD (pH = 7.4): 2.0364242
• Log P: 2.0424912
• 摩尔折射率: 102.0115 cm^3
• 极化性: 39.278744 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6