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

• ChemBase编号: 390199
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)C2CCCCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H30N4O4/c32-26-18-30(27(33)24-15-25(35-29-24)21-7-3-1-4-8-21)16-23(34-19-20-11-13-28-14-12-20)17-31(26)22-9-5-2-6-10-22/h1,3-4,7-8,11-15,22-23H,2,5-6,9-10,16-19H2
• InChIKey: JSRSNGATTNYRGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.399961
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7501636
• LogD (pH = 7.4): 2.8530602
• Log P: 2.8545911
• 摩尔折射率: 130.9283 cm^3
• 极化性: 51.343285 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: 4.52
• LOG S: -4.33
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6