7-(3-chlorophenyl)-4-(1,4-dioxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 475011
• 分子式: C20H20ClNO5
• 平均质量: 389.8295
• 单一同位素质量: 389.10300043
• SMILES: N1(C(=O)C2OCCOC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1COCCO1
• InChI: InChI=1S/C20H20ClNO5/c21-16-3-1-2-13(9-16)14-8-15-11-22(4-5-27-19(15)17(23)10-14)20(24)18-12-25-6-7-26-18/h1-3,8-10,18,23H,4-7,11-12H2
• InChIKey: UIVQSPBNUCAPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1,4-dioxane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1,4-dioxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(1,4-dioxan-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5793486
• LogD (pH = 7.4): 2.5769086
• Log P: 2.5793798
• 摩尔折射率: 100.5612 cm^3
• 极化性: 40.296394 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.98
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 2