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

• ChemBase编号: 375480
• 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(c3nc(cnc3C)C)cccc2C1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H25N3O2/c1-16-14-26-17(2)22(28-16)21-10-6-7-18-13-20(30-23(18)21)15-27-24(29)25(11-12-25)19-8-4-3-5-9-19/h3-10,14,20H,11-13,15H2,1-2H3,(H,27,29)
• InChIKey: VDFMABZKTNSGCY-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}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.271209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2671611
• LogD (pH = 7.4): 3.2671783
• Log P: 3.2671785
• 摩尔折射率: 114.5232 cm^3
• 极化性: 45.950188 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: -5.63
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5