7-(3-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 772497
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(c(ncn1)C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1C)C
• InChI: InChI=1S/C21H20ClN3O2/c1-13-14(2)23-12-24-21(13)25-6-7-27-20-17(11-25)8-16(10-19(20)26)15-4-3-5-18(22)9-15/h3-5,8-10,12,26H,6-7,11H2,1-2H3
• InChIKey: WZZVEOYJJGSCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.30259
• LogD (pH = 7.4): 4.727954
• Log P: 4.7400103
• 摩尔折射率: 108.1258 cm^3
• 极化性: 41.67289 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.16
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2