4-benzyl-3-ethyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,4-diazepan-5-one

• ChemBase编号: 421850
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CCN(CC1CC)CCCn1c(ncc1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCCn2ccnc2C)CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-20-17-23(12-7-13-24-15-11-22-18(24)2)14-10-21(26)25(20)16-19-8-5-4-6-9-19/h4-6,8-9,11,15,20H,3,7,10,12-14,16-17H2,1-2H3
• InChIKey: YANREINTOGJDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[3-(2-methylimidazol-1-yl)propyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6620533
• LogD (pH = 7.4): 0.63885087
• Log P: 2.127572
• 摩尔折射率: 105.2207 cm^3
• 极化性: 40.686665 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7