N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 603709
• 分子式: C16H25NO3S
• 平均质量: 311.4396
• 单一同位素质量: 311.15551467
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCCSCc1occc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H25NO3S/c1-16(2)11-13(6-9-20-16)15(18)17-7-4-10-21-12-14-5-3-8-19-14/h3,5,8,13H,4,6-7,9-12H2,1-2H3,(H,17,18)
• InChIKey: HIWYSAOGNGQRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.446411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8448155
• LogD (pH = 7.4): 1.8448159
• Log P: 1.8448159
• 摩尔折射率: 86.2143 cm^3
• 极化性: 33.532543 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.11
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 7