4-(4-methylpentanoyl)-N-[2-(methylsulfanyl)phenyl]morpholine-2-carboxamide

• ChemBase编号: 741525
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CCC(C)C)CC(C(=O)Nc2c(SC)cccc2)OCC1
• Canonical SMILES: CSc1ccccc1NC(=O)C1OCCN(C1)C(=O)CCC(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)8-9-17(21)20-10-11-23-15(12-20)18(22)19-14-6-4-5-7-16(14)24-3/h4-7,13,15H,8-12H2,1-3H3,(H,19,22)
• InChIKey: GWTNDNCBLRRZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpentanoyl)-N-[2-(methylsulfanyl)phenyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(4-methylpentanoyl)-N-[2-(methylsulfanyl)phenyl]morpholine-2-carboxamide
• 别名: 4-(4-methylpentanoyl)-N-[2-(methylthio)phenyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.039752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.827714
• LogD (pH = 7.4): 2.827705
• Log P: 2.8277142
• 摩尔折射率: 98.5774 cm^3
• 极化性: 37.846844 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6