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

• ChemBase编号: 467701
• 分子式: C15H16ClN3O2S
• 平均质量: 337.82444
• 单一同位素质量: 337.06517545
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H16ClN3O2S/c16-13-4-3-12(22-13)15(20)18-10-11-2-1-5-17-14(11)19-6-8-21-9-7-19/h1-5H,6-10H2,(H,18,20)
• InChIKey: MZCWXCRJIANHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0556722
• LogD (pH = 7.4): 2.6993027
• Log P: 2.7212858
• 摩尔折射率: 87.16 cm^3
• 极化性: 32.84337 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: 2.36
• LOG S: -4.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4