4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 563580
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2cc(C3=Cc4c(C3)cccc4)ccc2OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H27N3O/c1-3-25-26-17(2)23(27-25)16-28-10-11-29-24-9-8-20(14-22(24)15-28)21-12-18-6-4-5-7-19(18)13-21/h4-9,12,14H,3,10-11,13,15-16H2,1-2H3,(H,26,27)
• InChIKey: OMSVBOIKSKLDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-7-(1H-inden-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.462805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1646895
• LogD (pH = 7.4): 4.1028724
• Log P: 4.310784
• 摩尔折射率: 118.5737 cm^3
• 极化性: 45.27006 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: 4.84
• LOG S: -6.05
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3