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

• ChemBase编号: 423280
• 分子式: C17H18ClNO3
• 平均质量: 319.78272
• 单一同位素质量: 319.09752112
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClNO3/c18-15-3-1-2-12(9-15)13-8-14-11-19(4-6-20)5-7-22-17(14)16(21)10-13/h1-3,8-10,20-21H,4-7,11H2
• InChIKey: INNQHBLIPJZRQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.247105
• LogD (pH = 7.4): 2.6671555
• Log P: 2.843049
• 摩尔折射率: 87.3091 cm^3
• 极化性: 35.032585 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.75
• LOG S: -2.87
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3