1-(4-tert-butylbenzoyl)-4-ethyl-1,4-diazepan-5-one

• ChemBase编号: 768371
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CCC(=O)N(CC1)CC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H26N2O2/c1-5-19-12-13-20(11-10-16(19)21)17(22)14-6-8-15(9-7-14)18(2,3)4/h6-9H,5,10-13H2,1-4H3
• InChIKey: DSDIBJGXYLPWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-4-ethyl-1,4-diazepan-5-one
• 别名: 1-(4-tert-butylbenzoyl)-4-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 极化性: 33.81522 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.356983
• LogD (pH = 7.4): 2.3569832
• Log P: 2.3569832
• 摩尔折射率: 88.7749 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.37