4-[(1R,2S)-2-propylcyclopropanecarbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 664709
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [C@@H]1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H24N2O3/c1-2-4-14-10-18(14)21(25)23-7-8-26-20-17(13-23)9-16(11-19(20)24)15-5-3-6-22-12-15/h3,5-6,9,11-12,14,18,24H,2,4,7-8,10,13H2,1H3/t14-,18+/m0/s1
• InChIKey: YXZVZQQUKFJWDM-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S)-2-propylcyclopropanecarbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1R,2S)-2-propylcyclopropanecarbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8348758
• LogD (pH = 7.4): 2.8907619
• Log P: 2.894281
• 摩尔折射率: 99.4761 cm^3
• 极化性: 39.821857 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4