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

• ChemBase编号: 385792
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)CC(C)C)c(noc1C)c1ccccc1
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C26H30N4O4/c1-18(2)13-29-14-22(33-17-21-11-7-8-12-27-21)15-30(16-23(29)31)26(32)24-19(3)34-28-25(24)20-9-5-4-6-10-20/h4-12,18,22H,13-17H2,1-3H3
• InChIKey: ONORNSKRENRAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-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: 18.4333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.652516
• LogD (pH = 7.4): 2.6605523
• Log P: 2.6606557
• 摩尔折射率: 128.4083 cm^3
• 极化性: 50.14755 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: 4.3
• LOG S: -4.19
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6