N-[3-(morpholin-4-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 778469
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: s1c(C(=O)NCCCN2CCOCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCN1CCOCC1
• InChI: InChI=1S/C16H24N2O3S/c19-16(17-6-2-7-18-8-11-20-12-9-18)15-5-4-14(22-15)13-3-1-10-21-13/h4-5,13H,1-3,6-12H2,(H,17,19)
• InChIKey: JEXKCBSIYBKGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[3-(4-morpholinyl)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.888868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12687732
• LogD (pH = 7.4): 1.1730944
• Log P: 1.2943281
• 摩尔折射率: 87.4444 cm^3
• 极化性: 33.576305 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6