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

• ChemBase编号: 328303
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C22H23N3O3/c1-12-10-23-14(3)21(25-12)16-5-6-20-17(8-16)9-18(28-20)11-24-22(26)19-7-13(2)27-15(19)4/h5-8,10,18H,9,11H2,1-4H3,(H,24,26)
• InChIKey: UFGNPZGVZAMQKT-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}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.570365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.191073
• LogD (pH = 7.4): 2.1911063
• Log P: 2.1911068
• 摩尔折射率: 106.0113 cm^3
• 极化性: 41.30617 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.54
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4