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

• ChemBase编号: 499736
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CN(Cc2oc(cc2)C)CC(C1)O)C1CCCCC1
• Canonical SMILES: OC1CN(CC(=O)N(C1)C1CCCCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H26N2O3/c1-13-7-8-16(22-13)11-18-9-15(20)10-19(17(21)12-18)14-5-3-2-4-6-14/h7-8,14-15,20H,2-6,9-12H2,1H3
• InChIKey: ZWWRJHQAMIEESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.495146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20751758
• LogD (pH = 7.4): 1.2332698
• Log P: 1.290254
• 摩尔折射率: 84.8492 cm^3
• 极化性: 32.962532 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3