2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 367137
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CN(C)C)cc1
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-20-13(2)19(22-12)14-5-6-17-15(7-14)8-16(25-17)10-21-18(24)11-23(3)4/h5-7,9,16H,8,10-11H2,1-4H3,(H,21,24)
• InChIKey: FFFBXRARXFHJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: N~1~-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.993477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.303967
• LogD (pH = 7.4): 0.3340803
• Log P: 0.6890626
• 摩尔折射率: 95.957 cm^3
• 极化性: 38.587772 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4