N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(thian-4-yl)acetamide

• ChemBase编号: 747257
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H25N3O2S/c1-19(15-4-11-23-12-5-15)17(21)16(14-3-2-6-18-13-14)20-7-9-22-10-8-20/h2-3,6,13,15-16H,4-5,7-12H2,1H3
• InChIKey: UGUBTSSZRNMBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-(4-morpholinyl)-2-(3-pyridinyl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49437654
• LogD (pH = 7.4): 0.6589342
• Log P: 0.66147906
• 摩尔折射率: 93.4169 cm^3
• 极化性: 36.556007 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4