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

• ChemBase编号: 477446
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)CCC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-12-24-14-11-22-20(24)17-23-13-10-21(26)25(19(4-2)16-23)15-18-8-6-5-7-9-18/h5-9,11,14,19H,3-4,10,12-13,15-17H2,1-2H3
• InChIKey: VCHWPQNTCRNRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(1-propylimidazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 1.7215422
• LogD (pH = 7.4): 2.746279
• Log P: 2.8197966
• 摩尔折射率: 105.0378 cm^3
• 极化性: 40.76265 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: 3.53
• LOG S: -4.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7