1-cyclohexyl-6-hydroxy-4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-2-one

• ChemBase编号: 402830
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CN(CC(C1)O)CCC(c1oc(cc1)C)C)C1CCCCC1
• Canonical SMILES: OC1CN(CCC(c2ccc(o2)C)C)CC(=O)N(C1)C1CCCCC1
• InChI: InChI=1S/C20H32N2O3/c1-15(19-9-8-16(2)25-19)10-11-21-12-18(23)13-22(20(24)14-21)17-6-4-3-5-7-17/h8-9,15,17-18,23H,3-7,10-14H2,1-2H3
• InChIKey: XWIKXERSJXTEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-hydroxy-4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-hydroxy-4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-hydroxy-4-[3-(5-methyl-2-furyl)butyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5203264
• LogD (pH = 7.4): 2.015973
• Log P: 2.2325492
• 摩尔折射率: 98.8308 cm^3
• 极化性: 38.404667 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 4.54
• LOG S: -3.04
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5