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

• ChemBase编号: 852233
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: c12c(OC(C2)CNC(=O)C(CC)C)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CCC(C(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)SC)C
• InChI: InChI=1S/C21H25NO2S/c1-4-14(2)21(23)22-13-18-12-17-11-16(7-10-20(17)24-18)15-5-8-19(25-3)9-6-15/h5-11,14,18H,4,12-13H2,1-3H3,(H,22,23)
• InChIKey: LSNFLTIBYOUDGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.08326 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.669053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.900626
• LogD (pH = 7.4): 4.900626
• Log P: 4.900626
• 摩尔折射率: 104.5921 cm^3

Provided by Chembridge

• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.84