7-(3-chlorophenyl)-4-[(4-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 414902
• 分子式: C22H20ClNO3
• 平均质量: 381.8521
• 单一同位素质量: 381.11317119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClNO3/c23-19-3-1-2-16(11-19)17-10-18-14-24(8-9-27-22(18)21(26)12-17)13-15-4-6-20(25)7-5-15/h1-7,10-12,25-26H,8-9,13-14H2
• InChIKey: LNLOIOMZLCDEEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.260074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.42521
• LogD (pH = 7.4): 4.7963343
• Log P: 4.954059
• 摩尔折射率: 107.6103 cm^3
• 极化性: 42.779068 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: 3.68
• LOG S: -3.54
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3