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

• ChemBase编号: 384350
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)C(OC)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)OC
• InChI: InChI=1S/C19H22N2O4/c1-3-17(24-2)19(23)21-7-8-25-18-15(12-21)9-14(10-16(18)22)13-5-4-6-20-11-13/h4-6,9-11,17,22H,3,7-8,12H2,1-2H3
• InChIKey: LPXHRFBFAFQELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxybutan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxybutan-1-one
• 别名: 4-(2-methoxybutanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7960887
• LogD (pH = 7.4): 1.8519742
• Log P: 1.8554934
• 摩尔折射率: 93.7976 cm^3
• 极化性: 37.553635 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: 1.4
• LOG S: -2.89
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4