N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 407514
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H23N3O4/c1-14-11-25-15(2)23(27-14)16-7-8-19-17(9-16)10-18(30-19)12-26-24(28)22-13-29-20-5-3-4-6-21(20)31-22/h3-9,11,18,22H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: DDOZGQNOVJODAX-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}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.70797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1971939
• LogD (pH = 7.4): 2.1972253
• Log P: 2.1972277
• 摩尔折射率: 112.7296 cm^3
• 极化性: 45.433197 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.4
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4