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

• ChemBase编号: 606313
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(sc(cc1)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H19N3O2S/c1-12-4-5-14(22-12)16(20)18-11-13-3-2-6-17-15(13)19-7-9-21-10-8-19/h2-6H,7-11H2,1H3,(H,18,20)
• InChIKey: WVHAHIDZEBBJMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9314923
• LogD (pH = 7.4): 2.575123
• Log P: 2.597106
• 摩尔折射率: 88.2516 cm^3
• 极化性: 32.622128 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4