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

• ChemBase编号: 419209
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCc2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1cc(CCC(=O)NCC2Cc3c(O2)ccc(c3)c2nc(C)cnc2C)ccc1OC
• InChI: InChI=1S/C26H29N3O4/c1-16-14-27-17(2)26(29-16)19-7-9-22-20(12-19)13-21(33-22)15-28-25(30)10-6-18-5-8-23(31-3)24(11-18)32-4/h5,7-9,11-12,14,21H,6,10,13,15H2,1-4H3,(H,28,30)
• InChIKey: MQZCIKAYFMTZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7610962
• LogD (pH = 7.4): 2.7611296
• Log P: 2.76113
• 摩尔折射率: 124.7773 cm^3
• 极化性: 49.845787 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.09
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6