N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethoxybenzamide

• ChemBase编号: 409616
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O4/c1-14-12-25-15(2)23(27-14)16-5-8-21-17(9-16)10-19(31-21)13-26-24(28)20-7-6-18(29-3)11-22(20)30-4/h5-9,11-12,19H,10,13H2,1-4H3,(H,26,28)
• InChIKey: DHCACFWKUKVGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethoxybenzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethoxybenzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.211614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3363621
• LogD (pH = 7.4): 2.3363955
• Log P: 2.336396
• 摩尔折射率: 116.1249 cm^3
• 极化性: 45.943424 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.05
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4