7-(3-chlorophenyl)-4-{[(1s,4s)-4-aminocyclohexyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 720860
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O2/c23-19-3-1-2-16(11-19)17-10-18-14-25(8-9-27-22(18)21(26)12-17)13-15-4-6-20(24)7-5-15/h1-3,10-12,15,20,26H,4-9,13-14,24H2/t15-,20+
• InChIKey: VJMVWJOEJTVMRP-GSXCWMCISA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-{[(1s,4s)-4-aminocyclohexyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-{[(1s,4s)-4-aminocyclohexyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(cis-4-aminocyclohexyl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.615019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6921219
• LogD (pH = 7.4): 0.4932833
• Log P: 3.3046153
• 摩尔折射率: 110.0888 cm^3
• 极化性: 44.439034 Å^3
• 极化表面积: 58.72 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: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.06
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 3