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

• ChemBase编号: 452348
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)CC(C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)CC(C)C)C
• InChI: InChI=1S/C22H30N4O4/c1-5-19-21(16(4)30-24-19)22(28)26-12-18(29-14-17-8-6-7-9-23-17)11-25(10-15(2)3)20(27)13-26/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: FUWLRBUWORIILZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.433308
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4513404
• LogD (pH = 7.4): 1.4593827
• Log P: 1.4594861
• 摩尔折射率: 112.8625 cm^3
• 极化性: 42.846672 Å^3
• 极化表面积: 88.77 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: 0
• Log P: 2.85
• LOG S: -3.13
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5