4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 429277
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(nn1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C23H24FN3O4/c1-28-18-5-4-15(19(24)12-18)13-27-8-9-31-23-17(14-27)10-16(11-21(23)29-2)20-6-7-22(30-3)26-25-20/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: HERMWGVAPBWVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-(6-methoxy-3-pyridazinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5383127
• LogD (pH = 7.4): 3.3757942
• Log P: 3.4096985
• 摩尔折射率: 116.0976 cm^3
• 极化性: 45.133842 Å^3
• 极化表面积: 65.94 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: 7
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.5
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3