N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 508267
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O2S/c1-13-9-14-11-15(12-21-18(22)6-8-24-2)23-19(14)16(10-13)17-5-3-4-7-20-17/h3-5,7,9-10,15H,6,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: QACIYTGDXUJIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.58146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3180048
• LogD (pH = 7.4): 3.3239841
• Log P: 3.324061
• 摩尔折射率: 97.6243 cm^3
• 极化性: 39.264427 Å^3
• 极化表面积: 51.22 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: 3.43
• LOG S: -5.21
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5