2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-cyclopentyl-2-oxoacetamide

• ChemBase编号: 336282
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCN(C(=O)C(=O)NC2CCCC2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-18-15-23(21(27)20(26)22-17-10-6-7-11-17)13-12-19(25)24(18)14-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H,22,26)
• InChIKey: HTBMAMMFBJMTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-cyclopentyl-2-oxoacetamide
• IUPAC传统名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-cyclopentyl-2-oxoacetamide
• 别名: 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-cyclopentyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.992232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9955443
• LogD (pH = 7.4): 1.9955435
• Log P: 1.9955444
• 摩尔折射率: 103.1723 cm^3
• 极化性: 40.125122 Å^3
• 极化表面积: 69.72 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: 1.95
• LOG S: -3.57
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5