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

• ChemBase编号: 328875
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC(C)C)cc(no1)c1ccccc1
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C25H28N4O4/c1-18(2)13-28-14-21(32-17-19-7-6-10-26-12-19)15-29(16-24(28)30)25(31)23-11-22(27-33-23)20-8-4-3-5-9-20/h3-12,18,21H,13-17H2,1-2H3
• InChIKey: BXXPKCAHRUSDDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.430609
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2394762
• LogD (pH = 7.4): 2.2987983
• Log P: 2.2996237
• 摩尔折射率: 123.6583 cm^3
• 极化性: 48.386005 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: 4.03
• LOG S: -3.66
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6