1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione

• ChemBase编号: 390075
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CC(C(=O)C)C)C1
• Canonical SMILES: CC(=O)C(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C20H21ClN2O4/c1-12(13(2)24)7-19(26)23-5-6-27-20-15(11-23)8-14(9-18(20)25)17-4-3-16(21)10-22-17/h3-4,8-10,12,25H,5-7,11H2,1-2H3
• InChIKey: NTSCLQQXRCGAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• 别名: 5-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-methyl-5-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 9.454209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6251922
• LogD (pH = 7.4): 2.6219027
• Log P: 2.6256979
• 摩尔折射率: 101.778 cm^3
• 极化性: 40.668663 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.47
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4