N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 780947
• 分子式: C17H21NO3S2
• 平均质量: 351.48354
• 单一同位素质量: 351.09628554
• SMILES: s1c(C(=O)NCCCSCc2occc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCSCc1ccco1
• InChI: InChI=1S/C17H21NO3S2/c19-17(16-7-6-15(23-16)14-5-2-10-21-14)18-8-3-11-22-12-13-4-1-9-20-13/h1,4,6-7,9,14H,2-3,5,8,10-12H2,(H,18,19)
• InChIKey: XZYCZKNWYTXJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.967495
• LogD (pH = 7.4): 2.9674947
• Log P: 2.967495
• 摩尔折射率: 94.5294 cm^3
• 极化性: 36.077583 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.0
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8