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

• ChemBase编号: 780360
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-2-18-11-20(24-13-23-18)25-6-7-27-21-16(12-25)8-15(10-19(21)26)14-4-3-5-17(22)9-14/h3-5,8-11,13,26H,2,6-7,12H2,1H3
• InChIKey: AHOMZSWWXGGYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4995475
• LogD (pH = 7.4): 4.9154096
• Log P: 4.9271245
• 摩尔折射率: 107.7115 cm^3
• 极化性: 41.748955 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.22
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3