1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 576668
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)(CC1)C(=O)N
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H25N3O3/c1-2-15-13-21(18(25)19(9-10-19)17(20)24)11-8-16(23)22(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H2,20,24)
• InChIKey: UCPRUTPSPLPJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.897982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9850754
• LogD (pH = 7.4): 0.9850755
• Log P: 0.9850755
• 摩尔折射率: 93.6849 cm^3
• 极化性: 36.44951 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5