methyl 2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)acetate

• ChemBase编号: 795218
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCN(CC1CC)CC(=O)OC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CC(=O)OC
• InChI: InChI=1S/C17H24N2O3/c1-3-15-12-18(13-17(21)22-2)10-9-16(20)19(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
• InChIKey: GQEQWMQBRPPYNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0148326
• LogD (pH = 7.4): 1.643105
• Log P: 1.661498
• 摩尔折射率: 84.8278 cm^3
• 极化性: 33.35461 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6