6-(benzyloxy)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 491046
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)nonc1C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1nonc1C
• InChI: InChI=1S/C22H28N4O4/c1-16-21(24-30-23-16)22(28)25-12-19(29-15-17-8-4-2-5-9-17)13-26(20(27)14-25)18-10-6-3-7-11-18/h2,4-5,8-9,18-19H,3,6-7,10-15H2,1H3
• InChIKey: QPQNQTOGTPTDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.39992
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8607072
• LogD (pH = 7.4): 1.8607072
• Log P: 1.8607072
• 摩尔折射率: 111.5916 cm^3
• 极化性: 42.238815 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -2.8
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5