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

• ChemBase编号: 774847
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCn1nccc1C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCn1nccc1C
• InChI: InChI=1S/C21H22ClN3O2/c1-15-5-6-23-25(15)8-7-24-9-10-27-21-18(14-24)11-17(13-20(21)26)16-3-2-4-19(22)12-16/h2-6,11-13,26H,7-10,14H2,1H3
• InChIKey: HFFHDACMFIRJOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.277091
• LogD (pH = 7.4): 3.75374
• Log P: 3.9622934
• 摩尔折射率: 119.1589 cm^3
• 极化性: 42.501408 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: 3.74
• LOG S: -4.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4