N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 356301
• 分子式: C24H22FN3O4
• 平均质量: 435.4475832
• 单一同位素质量: 435.15943442
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)C1Oc2c(OC1)cccc2)c1nc(cnc1C)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C24H22FN3O4/c1-13-10-26-14(2)22(28-13)18-9-16(25)7-15-8-17(31-23(15)18)11-27-24(29)21-12-30-19-5-3-4-6-20(19)32-21/h3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,27,29)
• InChIKey: YKWCDPDUKISWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-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: 12.585534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3399134
• LogD (pH = 7.4): 2.3399267
• Log P: 2.3399296
• 摩尔折射率: 112.946 cm^3
• 极化性: 45.11285 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: 3.73
• LOG S: -5.49
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4