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

• ChemBase编号: 436022
• 分子式: C21H19ClN2O3
• 平均质量: 382.84016
• 单一同位素质量: 382.10842016
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1cc(O)ccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1cccc(c1)O
• InChI: InChI=1S/C21H19ClN2O3/c22-17-4-5-19(23-11-17)15-9-16-13-24(6-7-27-21(16)20(26)10-15)12-14-2-1-3-18(25)8-14/h1-5,8-11,25-26H,6-7,12-13H2
• InChIKey: BHEPUCDQBNSUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.135554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.976698
• LogD (pH = 7.4): 4.0479684
• Log P: 4.1222367
• 摩尔折射率: 105.0814 cm^3
• 极化性: 41.890095 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: 2.58
• LOG S: -2.61
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3