N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 321612
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O4/c1-15-12-25-16(2)23(27-15)19-8-6-7-17-11-18(31-24(17)19)13-26-22(28)14-30-21-10-5-4-9-20(21)29-3/h4-10,12,18H,11,13-14H2,1-3H3,(H,26,28)
• InChIKey: FLGZIVBOHRNPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.909745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.156779
• LogD (pH = 7.4): 2.156796
• Log P: 2.1567965
• 摩尔折射率: 114.9533 cm^3
• 极化性: 46.169262 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.83
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6