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

• ChemBase编号: 829294
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)C(CC)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-3-12(2)19(24)22-6-7-25-18-14(11-22)8-13(9-17(18)23)16-5-4-15(20)10-21-16/h4-5,8-10,12,23H,3,6-7,11H2,1-2H3
• InChIKey: ROQNZGVZKBMSQB-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]-2-methylbutan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
• 别名: 7-(5-chloropyridin-2-yl)-4-(2-methylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6158082
• LogD (pH = 7.4): 3.612519
• Log P: 3.6163142
• 摩尔折射率: 96.5615 cm^3
• 极化性: 38.74242 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3