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

• ChemBase编号: 833385
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c12c(OC(C2)CNC(=O)COC)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: COCC(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)SC
• InChI: InChI=1S/C19H21NO3S/c1-22-12-19(21)20-11-16-10-15-9-14(5-8-18(15)23-16)13-3-6-17(24-2)7-4-13/h3-9,16H,10-12H2,1-2H3,(H,20,21)
• InChIKey: BQWTVCAWMXRISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2638235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0384138
• LogD (pH = 7.4): 3.0384138
• Log P: 3.0384138
• 摩尔折射率: 97.2431 cm^3
• 极化性: 39.05716 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.27
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4