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

• ChemBase编号: 391736
• 分子式: C22H20ClNO4
• 平均质量: 397.8515
• 单一同位素质量: 397.10808581
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(oc(c1)C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H20ClNO4/c1-13-8-19(14(2)28-13)22(26)24-6-7-27-21-17(12-24)9-16(11-20(21)25)15-4-3-5-18(23)10-15/h3-5,8-11,25H,6-7,12H2,1-2H3
• InChIKey: WSVOEWCEFACZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.640601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.153557
• LogD (pH = 7.4): 4.151117
• Log P: 4.153588
• 摩尔折射率: 108.7713 cm^3
• 极化性: 42.034306 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.45
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2