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

• ChemBase编号: 582996
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C(N2CCCC2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-15(23-7-2-3-8-23)21(26)24-9-10-27-20-18(14-24)11-17(12-19(20)25)16-5-4-6-22-13-16/h4-6,11-13,15,25H,2-3,7-10,14H2,1H3
• InChIKey: DGFAWGDPYMMJIW-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-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 7-pyridin-3-yl-4-(2-pyrrolidin-1-ylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Log P: 1.6727102
• 摩尔折射率: 103.7902 cm^3
• 极化性: 41.3473 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
• Acid pKa: 9.610547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6528202
• LogD (pH = 7.4): 1.1566013

Provided by Chembridge

• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1