7-(3-chlorophenyl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 515431
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(c2cc(ncn2)C(C)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C22H22ClN3O2/c1-14(2)19-11-21(25-13-24-19)26-6-7-28-22-17(12-26)8-16(10-20(22)27)15-4-3-5-18(23)9-15/h3-5,8-11,13-14,27H,6-7,12H2,1-2H3
• InChIKey: UDBIOYFWTURRJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.139696
• LogD (pH = 7.4): 5.461372
• Log P: 5.470111
• 摩尔折射率: 112.286 cm^3
• 极化性: 43.59119 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.62
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3