1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 436002
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C27H33N3O5/c1-27(2,33)13-12-22-10-11-24(35-22)26(32)29-16-23(34-19-20-7-6-14-28-15-20)17-30(25(31)18-29)21-8-4-3-5-9-21/h6-7,10-11,14-15,21,23,33H,3-5,8-9,16-19H2,1-2H3
• InChIKey: PKUDIUWNZBWILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.583823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.860715
• LogD (pH = 7.4): 1.9200369
• Log P: 1.9208626
• 摩尔折射率: 128.6178 cm^3
• 极化性: 50.028713 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.24
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7