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

• ChemBase编号: 597383
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2cc(C(C(C)C)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1n1cccn1)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-16(2)22(27)17-8-9-21-18(14-17)15-25(12-13-29-21)23(28)19-6-3-4-7-20(19)26-11-5-10-24-26/h3-11,14,16,22,27H,12-13,15H2,1-2H3
• InChIKey: MERRULUFLWCOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol
• IUPAC传统名: 2-methyl-1-{4-[2-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-1-ol
• 别名: 2-methyl-1-{4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.228867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.288998
• LogD (pH = 7.4): 3.2890534
• Log P: 3.2890542
• 摩尔折射率: 112.6286 cm^3
• 极化性: 43.283054 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.02
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3