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

• ChemBase编号: 344368
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(C)n[nH]c1C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-14-6-4-5-7-19(14)17-10-18-12-25(8-9-27-22(18)21(26)11-17)13-20-15(2)23-24-16(20)3/h4-7,10-11,26H,8-9,12-13H2,1-3H3,(H,23,24)
• InChIKey: LUDQLGKWNJZBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3,5-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: 9.647185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2529912
• LogD (pH = 7.4): 3.6418297
• Log P: 3.8021164
• 摩尔折射率: 109.2944 cm^3
• 极化性: 42.428635 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 3.33
• LOG S: -3.69
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3