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

• ChemBase编号: 331828
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H25N3O2/c1-16-14-26-17(2)23(28-16)18-8-9-22-19(12-18)13-21(30-22)15-27-24(29)25(10-11-25)20-6-4-3-5-7-20/h3-9,12,14,21H,10-11,13,15H2,1-2H3,(H,27,29)
• InChIKey: DLSLMUQZDAQKGF-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}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.078668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.267145
• LogD (pH = 7.4): 3.267178
• Log P: 3.2671785
• 摩尔折射率: 114.5232 cm^3
• 极化性: 45.94365 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.59
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5