1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 567215
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCn2nccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H20ClN3O3/c22-18-4-1-3-15(12-18)16-11-17-14-24(9-10-28-21(17)19(26)13-16)20(27)5-8-25-7-2-6-23-25/h1-4,6-7,11-13,26H,5,8-10,14H2
• InChIKey: YAPZTFZORCXTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.099327
• LogD (pH = 7.4): 3.0970201
• Log P: 3.099493
• 摩尔折射率: 118.3897 cm^3
• 极化性: 42.341423 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.45
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4