4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 662941
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnn(c1C)C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-4-5-7-20(15)17-10-18-13-25(8-9-27-22(18)21(26)11-17)14-19-12-23-24(3)16(19)2/h4-7,10-12,26H,8-9,13-14H2,1-3H3
• InChIKey: IHSBBQPYALGKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3933988
• LogD (pH = 7.4): 3.6756024
• Log P: 3.7944224
• 摩尔折射率: 119.9189 cm^3
• 极化性: 42.428123 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.71
• LOG S: -3.16
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3