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

• ChemBase编号: 822016
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(oc(cc1)COC)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H23N3O4/c1-13-10-23-14(2)21(25-13)15-4-6-19-16(8-15)9-18(29-19)11-24-22(26)20-7-5-17(28-20)12-27-3/h4-8,10,18H,9,11-12H2,1-3H3,(H,24,26)
• InChIKey: VTJNJVUJUKZIAJ-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}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5077293
• LogD (pH = 7.4): 1.5077624
• Log P: 1.507763
• 摩尔折射率: 107.034 cm^3
• 极化性: 42.152893 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.89
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5