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

• ChemBase编号: 676619
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(ncc(c1)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)C(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnn(c1)C(C)C)c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)26-14-18(12-24-26)13-25-8-9-28-23-20(15-25)10-19(11-22(23)27)21-7-5-4-6-17(21)3/h4-7,10-12,14,16,27H,8-9,13,15H2,1-3H3
• InChIKey: FJOBSYDGVRWIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-isopropylpyrazol-4-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-isopropyl-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: 9.646134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2783127
• LogD (pH = 7.4): 4.30773
• Log P: 4.368244
• 摩尔折射率: 123.9366 cm^3
• 极化性: 44.35483 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.13
• LOG S: -3.62
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4