cyclohexyl[4-(1-ethylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 490478
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(N1Cc2cc(C(C3CCCCC3)O)ccc2OCC1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C24H36N2O3/c1-2-25-13-7-6-10-21(25)24(28)26-14-15-29-22-12-11-19(16-20(22)17-26)23(27)18-8-4-3-5-9-18/h11-12,16,18,21,23,27H,2-10,13-15,17H2,1H3
• InChIKey: HBJLAZOLWLOEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl[4-(1-ethylpiperidine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: cyclohexyl[4-(1-ethylpiperidine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: cyclohexyl{4-[(1-ethyl-2-piperidinyl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.21371
• LogD (pH = 7.4): 2.953208
• Log P: 3.5296702
• 摩尔折射率: 115.6621 cm^3
• 极化性: 45.309883 Å^3
• 极化表面积: 53.01 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: 4.41
• LOG S: -3.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3