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

• ChemBase编号: 679525
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c1(c(n(nc1)C)C)CN1Cc2cc(C3=Cc4c(C3)cccc4)ccc2OCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c1-17-23(14-25-26(17)2)16-27-9-10-28-24-8-7-20(13-22(24)15-27)21-11-18-5-3-4-6-19(18)12-21/h3-8,11,13-14H,9-10,12,15-16H2,1-2H3
• InChIKey: RMDLYSCODRDWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(1H-inden-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,5-dimethyl-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): 2.5069847
• LogD (pH = 7.4): 3.9799926
• Log P: 4.1817036
• 摩尔折射率: 126.1354 cm^3
• 极化性: 43.41118 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: 4.33
• LOG S: -5.57
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3