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

• ChemBase编号: 331682
• 分子式: C22H24ClNO3
• 平均质量: 385.88386
• 单一同位素质量: 385.14447131
• SMILES: [C@@H]1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClNO3/c1-2-4-15-11-19(15)22(26)24-7-8-27-21-17(13-24)9-16(12-20(21)25)14-5-3-6-18(23)10-14/h3,5-6,9-10,12,15,19,25H,2,4,7-8,11,13H2,1H3/t15-,19+/m0/s1
• InChIKey: QOFJVGVXXUEIKF-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7159667
• LogD (pH = 7.4): 4.7135267
• Log P: 4.715998
• 摩尔折射率: 106.4378 cm^3
• 极化性: 42.574833 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4