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

• ChemBase编号: 609598
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2CN(Cc3cn(nc3)C)CCOc2cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O/c1-25-14-17(13-24-25)15-26-8-9-27-23-7-6-20(12-22(23)16-26)21-10-18-4-2-3-5-19(18)11-21/h2-7,10,12-14H,8-9,11,15-16H2,1H3
• InChIKey: OFQJOOLZMCPAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-inden-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1H-inden-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1H-inden-2-yl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 2.5272086
• LogD (pH = 7.4): 3.8520472
• Log P: 3.982142
• 摩尔折射率: 120.9857 cm^3
• 极化性: 41.646576 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.09
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3