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

• ChemBase编号: 392256
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: N1(C(=O)C(OC)CC)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)OC
• InChI: InChI=1S/C19H21ClN2O4/c1-3-17(25-2)19(24)22-6-7-26-18-13(11-22)8-12(9-16(18)23)15-5-4-14(20)10-21-15/h4-5,8-10,17,23H,3,6-7,11H2,1-2H3
• InChIKey: GIQMDZMRSWQKEU-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-methoxybutan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxybutan-1-one
• 别名: 7-(5-chloropyridin-2-yl)-4-(2-methoxybutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.4542055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8448827
• LogD (pH = 7.4): 2.8415933
• Log P: 2.8453884
• 摩尔折射率: 98.2304 cm^3
• 极化性: 39.446598 Å^3
• 极化表面积: 71.89 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: 2.17
• LOG S: -3.8
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4