5-acetyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 831171
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H19N3O3S/c1-12(21)15-9-14(11-24-15)17(22)19-10-13-3-2-4-18-16(13)20-5-7-23-8-6-20/h2-4,9,11H,5-8,10H2,1H3,(H,19,22)
• InChIKey: NAQYCDGGVDGGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.091894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84327716
• LogD (pH = 7.4): 1.4869096
• Log P: 1.5088927
• 摩尔折射率: 93.5981 cm^3
• 极化性: 34.63677 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5