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

• ChemBase编号: 577821
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CN(C)C)C
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1)C
• InChI: InChI=1S/C19H23N3O2/c1-13-8-14-10-15(11-21-18(23)12-22(2)3)24-19(14)16(9-13)17-6-4-5-7-20-17/h4-9,15H,10-12H2,1-3H3,(H,21,23)
• InChIKey: ACPUGUBVGWPHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15836419
• LogD (pH = 7.4): 1.8023582
• Log P: 2.157416
• 摩尔折射率: 93.9721 cm^3
• 极化性: 37.73443 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4