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

• ChemBase编号: 338482
• 分子式: C21H19ClN2O3
• 平均质量: 382.84016
• 单一同位素质量: 382.10842016
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1)O
• InChI: InChI=1S/C21H19ClN2O3/c22-18-3-4-19(25)16(9-18)12-24-6-7-27-21-17(13-24)8-15(10-20(21)26)14-2-1-5-23-11-14/h1-5,8-11,25-26H,6-7,12-13H2
• InChIKey: GZPJXFUSNVXBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.21627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.178103
• LogD (pH = 7.4): 3.4926598
• Log P: 3.4377108
• 摩尔折射率: 105.4534 cm^3
• 极化性: 41.866505 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.84
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3