N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide

• ChemBase编号: 316348
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O2/c1-14-8-9-20(15(2)10-14)24(28)26-13-19-11-18-6-5-7-21(23(18)29-19)22-17(4)25-12-16(3)27-22/h5-10,12,19H,11,13H2,1-4H3,(H,26,28)
• InChIKey: PKSFWBNYSLYLBU-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}-2,4-dimethylbenzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.531743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6785636
• LogD (pH = 7.4): 3.678581
• Log P: 3.6785812
• 摩尔折射率: 113.2809 cm^3
• 极化性: 44.462963 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4