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

• ChemBase编号: 426624
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C22H22ClN3O3/c1-15-5-7-26(24-15)8-6-21(28)25-9-10-29-22-18(14-25)11-17(13-20(22)27)16-3-2-4-19(23)12-16/h2-5,7,11-13,27H,6,8-10,14H2,1H3
• InChIKey: JCGUORFDYNJUKF-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-(3-methyl-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-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(3-methyl-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): 3.229757
• LogD (pH = 7.4): 3.2283785
• Log P: 3.2308633
• 摩尔折射率: 122.9812 cm^3
• 极化性: 44.10193 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: 3.71
• LOG S: -5.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4