4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 519380
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C25H26FNO4/c1-28-21-6-4-5-17(12-21)19-11-20-16-27(9-10-31-25(20)24(13-19)30-3)15-18-7-8-22(29-2)14-23(18)26/h4-8,11-14H,9-10,15-16H2,1-3H3
• InChIKey: QMXFPZYWVMFBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-(3-methoxyphenyl)-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): 3.596196
• LogD (pH = 7.4): 4.576501
• Log P: 4.626833
• 摩尔折射率: 118.4497 cm^3
• 极化性: 46.900192 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 5.46
• LOG S: -4.07
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3