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

• ChemBase编号: 326809
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-13-9-14-11-15(12-21-18(22)6-8-23-2)24-19(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: NTJFNQWOLASDFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3227527
• LogD (pH = 7.4): 2.328732
• Log P: 2.3288088
• 摩尔折射率: 91.6959 cm^3
• 极化性: 36.88427 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5