2-(morpholin-3-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}acetamide

• ChemBase编号: 678632
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(sc(cc1)CNC(=O)CC1NCCOC1)c1ncccc1
• Canonical SMILES: O=C(CC1COCCN1)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H19N3O2S/c20-16(9-12-11-21-8-7-17-12)19-10-13-4-5-15(22-13)14-3-1-2-6-18-14/h1-6,12,17H,7-11H2,(H,19,20)
• InChIKey: YPCHCCBXAHWDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}acetamide
• 别名: 2-(3-morpholinyl)-N-{[5-(2-pyridinyl)-2-thienyl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.72

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.336551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0621018
• LogD (pH = 7.4): 0.65717983
• Log P: 1.2295815
• 摩尔折射率: 84.8349 cm^3
• 极化性: 34.629646 Å^3
• 极化表面积: 63.25 Å^2