N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]oxane-4-carboxamide

• ChemBase编号: 570486
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: C(=O)(NCC(Cc1cscc1)CO)C1CCOCC1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C14H21NO3S/c16-9-12(7-11-3-6-19-10-11)8-15-14(17)13-1-4-18-5-2-13/h3,6,10,12-13,16H,1-2,4-5,7-9H2,(H,15,17)
• InChIKey: RYAHXQGKGSZUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]oxane-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]oxane-4-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.219275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8223891
• LogD (pH = 7.4): 0.8223894
• Log P: 0.8223894
• 摩尔折射率: 75.4892 cm^3
• 极化性: 29.220278 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6