N-[4-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide

• ChemBase编号: 828952
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C25H32N2O3/c1-18(28)26-23-10-7-19(8-11-23)16-27-13-14-30-24-12-9-21(15-22(24)17-27)25(29)20-5-3-2-4-6-20/h7-12,15,20,25,29H,2-6,13-14,16-17H2,1H3,(H,26,28)
• InChIKey: FTLMSKSUNUEWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[7-[cyclohexyl(hydroxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.976426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1719155
• LogD (pH = 7.4): 3.7077332
• Log P: 3.9543304
• 摩尔折射率: 120.8016 cm^3
• 极化性: 46.413635 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5