N-(4-methylpyridin-3-yl)-2-(4-phenylmethanesulfonylmorpholin-3-yl)acetamide

• ChemBase编号: 582237
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(N1C(CC(=O)Nc2c(ccnc2)C)COCC1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnccc1C)CC1COCCN1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c1-15-7-8-20-12-18(15)21-19(23)11-17-13-26-10-9-22(17)27(24,25)14-16-5-3-2-4-6-16/h2-8,12,17H,9-11,13-14H2,1H3,(H,21,23)
• InChIKey: LJELHFAXWIWHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylpyridin-3-yl)-2-(4-phenylmethanesulfonylmorpholin-3-yl)acetamide
• IUPAC传统名: N-(4-methylpyridin-3-yl)-2-(4-phenylmethanesulfonylmorpholin-3-yl)acetamide
• 别名: 2-[4-(benzylsulfonyl)-3-morpholinyl]-N-(4-methyl-3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.720256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90119857
• LogD (pH = 7.4): 1.0722334
• Log P: 1.0750785
• 摩尔折射率: 103.287 cm^3
• 极化性: 40.179127 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5