4-[(2,6-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 670076
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(Cc1c(F)cccc1F)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c(F)cccc1F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23F2N3O2/c1-14-11-26-15(2)22(27-14)16-9-17-12-28(7-8-30-23(17)21(10-16)29-3)13-18-19(24)5-4-6-20(18)25/h4-6,9-11H,7-8,12-13H2,1-3H3
• InChIKey: WCCNYMPMZDPHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-difluorobenzyl)-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7902236
• LogD (pH = 7.4): 3.2861428
• Log P: 3.2981234
• 摩尔折射率: 110.2369 cm^3
• 极化性: 43.26717 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 4.15
• LOG S: -4.48
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3