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

• ChemBase编号: 782688
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H20ClN3O3/c1-21(2)11-17(24)22-5-6-25-18-13(10-22)7-12(8-16(18)23)15-4-3-14(19)9-20-15/h3-4,7-9,23H,5-6,10-11H2,1-2H3
• InChIKey: WPWYRALFDUDGBV-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-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethylamino)ethanone
• 别名: 7-(5-chloropyridin-2-yl)-4-(N,N-dimethylglycyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.458996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1704329
• LogD (pH = 7.4): 1.4629835
• Log P: 1.686003
• 摩尔折射率: 96.1881 cm^3
• 极化性: 38.43057 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3