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

• ChemBase编号: 368282
• 分子式: C24H29NO3S
• 平均质量: 411.55696
• 单一同位素质量: 411.18681479
• SMILES: c12c(OC(C2)CNC(=O)C2CC(OCC2)(C)C)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C24H29NO3S/c1-24(2)14-18(10-11-27-24)23(26)25-15-20-13-19-12-17(6-9-22(19)28-20)16-4-7-21(29-3)8-5-16/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,25,26)
• InChIKey: CJEKQKLFVIREPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3306923
• LogD (pH = 7.4): 4.330693
• Log P: 4.330693
• 摩尔折射率: 118.5974 cm^3
• 极化性: 47.546574 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: 4.3
• LOG S: -6.49
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4