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

• ChemBase编号: 368428
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-20-26(27(30-36-20)21-10-4-2-5-11-21)28(34)31-16-24(35-19-22-12-8-9-15-29-22)17-32(25(33)18-31)23-13-6-3-7-14-23/h2,4-5,8-12,15,23-24H,3,6-7,13-14,16-19H2,1H3
• InChIKey: KUFIZGGAQFBSFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.401989
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2074833
• LogD (pH = 7.4): 3.2155197
• Log P: 3.2156231
• 摩尔折射率: 135.6783 cm^3
• 极化性: 53.10176 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.82
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6