N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 576370
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c12c(OC(C2)CNC(=O)C2OCCC2)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C21H23NO3S/c1-26-18-7-4-14(5-8-18)15-6-9-19-16(11-15)12-17(25-19)13-22-21(23)20-3-2-10-24-20/h4-9,11,17,20H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: OKVJUNQGTNNHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.108185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6561677
• LogD (pH = 7.4): 3.6561675
• Log P: 3.6561677
• 摩尔折射率: 104.5294 cm^3
• 极化性: 42.012016 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.0
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4