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

• ChemBase编号: 795172
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C18H21N3O3/c1-20(2)12-17(23)21-6-7-24-18-15(11-21)8-14(9-16(18)22)13-4-3-5-19-10-13/h3-5,8-10,22H,6-7,11-12H2,1-2H3
• InChIKey: JFVDONQPAUAIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.604728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2192899
• LogD (pH = 7.4): 0.47329924
• Log P: 0.82982683
• 摩尔折射率: 91.7553 cm^3
• 极化性: 36.54898 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: 0.67
• LOG S: -2.16
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3