cyclohexyl({4-[2-(propan-2-yl)oxane-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase编号: 380168
• 分子式: C25H37NO4
• 平均质量: 415.56558
• 单一同位素质量: 415.27225867
• SMILES: N1(C(=O)C2CC(OCC2)C(C)C)Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: CC(C1OCCC(C1)C(=O)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)C
• InChI: InChI=1S/C25H37NO4/c1-17(2)23-15-20(10-12-29-23)25(28)26-11-13-30-22-9-8-19(14-21(22)16-26)24(27)18-6-4-3-5-7-18/h8-9,14,17-18,20,23-24,27H,3-7,10-13,15-16H2,1-2H3
• InChIKey: KWQGFWQOVOOCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl({4-[2-(propan-2-yl)oxane-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol
• IUPAC传统名: cyclohexyl[4-(2-isopropyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: cyclohexyl{4-[(2-isopropyltetrahydro-2H-pyran-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.211371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9441168
• LogD (pH = 7.4): 3.9441173
• Log P: 3.9441173
• 摩尔折射率: 117.7623 cm^3
• 极化性: 46.317356 Å^3
• 极化表面积: 59.0 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: 3.04
• LOG S: -5.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3