1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 628767
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C23H34N2O4/c1-17(24-9-12-28-13-10-24)23(27)25-11-14-29-21-8-7-19(15-20(21)16-25)22(26)18-5-3-2-4-6-18/h7-8,15,17-18,22,26H,2-6,9-14,16H2,1H3
• InChIKey: GYODENNYELZGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(morpholin-4-yl)propan-1-one
• 别名: cyclohexyl{4-[2-(4-morpholinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.21137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0678754
• LogD (pH = 7.4): 2.4528291
• Log P: 2.4608035
• 摩尔折射率: 112.5946 cm^3
• 极化性: 44.1647 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.32
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4