4-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 375676
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(C(=O)N2CCN(C=O)CCC2)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)C1ON=C(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-15-23-9-4-10-24(12-11-23)21(26)20-14-18(22-27-20)13-17-7-3-6-16-5-1-2-8-19(16)17/h1-3,5-8,15,20H,4,9-14H2
• InChIKey: BRJSEAXRQLCFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 15.369831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.66139
• LogD (pH = 7.4): 1.671374
• Log P: 1.6715027
• 摩尔折射率: 101.9529 cm^3
• 极化性: 40.46158 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -1.16
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3