4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 840542
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1([nH]c(nc1C)CC)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O/c1-3-22-24-15(2)19(25-22)13-26-12-16-8-4-7-11-20(16)27-21(14-26)17-9-5-6-10-18(17)23/h4-11,21H,3,12-14H2,1-2H3,(H,24,25)
• InChIKey: VPBVVVJUWLKPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.46314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.77584
• LogD (pH = 7.4): 3.7690442
• Log P: 3.9933634
• 摩尔折射率: 104.6981 cm^3
• 极化性: 40.178314 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.23
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3