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

• ChemBase编号: 746577
• 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(C2)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(F)ccc1F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23F2N3O2/c1-14-11-26-15(2)22(27-14)16-8-18-13-28(6-7-30-23(18)21(10-16)29-3)12-17-9-19(24)4-5-20(17)25/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: PJAQAFACBZYERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-difluorophenyl)methyl]-7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-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): 2.6811717
• LogD (pH = 7.4): 3.2812734
• Log P: 3.2981234
• 摩尔折射率: 110.2369 cm^3
• 极化性: 43.267715 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: -4.66
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3