4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 650411
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC(=O)NCCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H23N3O4/c24-19-12-23(9-3-8-21-19)20(25)18-11-17(27-22-18)13-26-16-7-6-14-4-1-2-5-15(14)10-16/h6-7,10-11H,1-5,8-9,12-13H2,(H,21,24)
• InChIKey: BIWDHXODGBFXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepan-2-one
• 别名: 4-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazol-3-yl}carbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.027455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7438427
• LogD (pH = 7.4): 1.7438418
• Log P: 1.7438427
• 摩尔折射率: 100.1352 cm^3
• 极化性: 37.486885 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.05
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4