1-benzyl-6-methoxy-4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 319652
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OC)Cc2ccccc2)noc(c1)c1ccccc1
• Canonical SMILES: COC1CN(Cc2ccccc2)C(=O)CN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H23N3O4/c1-29-19-14-25(13-17-8-4-2-5-9-17)22(27)16-26(15-19)23(28)20-12-21(30-24-20)18-10-6-3-7-11-18/h2-12,19H,13-16H2,1H3
• InChIKey: KGGQUJJUCDAWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.386494
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.272993
• LogD (pH = 7.4): 2.272993
• Log P: 2.272993
• 摩尔折射率: 112.071 cm^3
• 极化性: 43.763535 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.19
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4