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

• ChemBase编号: 847013
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)nonc1C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1nonc1C
• InChI: InChI=1S/C21H27N5O4/c1-15-20(24-30-23-15)21(28)25-11-18(29-14-16-7-5-6-10-22-16)12-26(19(27)13-25)17-8-3-2-4-9-17/h5-7,10,17-18H,2-4,8-9,11-14H2,1H3
• InChIKey: LEABCSKFKNOECW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39992
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7163677
• LogD (pH = 7.4): 0.7244031
• Log P: 0.72450656
• 摩尔折射率: 108.9125 cm^3
• 极化性: 41.377476 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.36
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5