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

• ChemBase编号: 751513
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2cc(C3=Cc4c(C3)cccc4)ccc2OCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H27N3O/c1-3-28-17-24(18(2)26-28)16-27-10-11-29-25-9-8-21(14-23(25)15-27)22-12-19-6-4-5-7-20(19)13-22/h4-9,12,14,17H,3,10-11,13,15-16H2,1-2H3
• InChIKey: OKNYTRGUKZJIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.565372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8807545
• LogD (pH = 7.4): 4.2993984
• Log P: 4.47032
• 摩尔折射率: 130.3258 cm^3
• 极化性: 45.255398 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.9
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3