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

• ChemBase编号: 365441
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N(CCNC(=O)C(N1CCOCC1)c1cnccc1)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O4S/c1-18(24(2,21)22)7-6-17-15(20)14(13-4-3-5-16-12-13)19-8-10-23-11-9-19/h3-5,12,14H,6-11H2,1-2H3,(H,17,20)
• InChIKey: PTCPUVSKJCPHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.768609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.791072
• LogD (pH = 7.4): -1.6759547
• Log P: -1.6742796
• 摩尔折射率: 89.9584 cm^3
• 极化性: 35.92096 Å^3
• 极化表面积: 91.84 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.08
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6