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

• ChemBase编号: 313761
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)(CC1)C
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C1(C)CC1)C
• InChI: InChI=1S/C20H23N3O2/c1-12-10-21-13(2)18(23-12)14-4-5-17-15(8-14)9-16(25-17)11-22-19(24)20(3)6-7-20/h4-5,8,10,16H,6-7,9,11H2,1-3H3,(H,22,24)
• InChIKey: GLALFSUCHYAYJO-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-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.087227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1333408
• LogD (pH = 7.4): 2.1333742
• Log P: 2.1333747
• 摩尔折射率: 94.4282 cm^3
• 极化性: 38.173782 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: 2.51
• LOG S: -5.04
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4