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

• ChemBase编号: 865798
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCN(C(=O)CCCn2c(ncc2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C22H30N4O2/c1-3-20-17-25(21(27)10-7-13-24-15-12-23-18(24)2)14-11-22(28)26(20)16-19-8-5-4-6-9-19/h4-6,8-9,12,15,20H,3,7,10-11,13-14,16-17H2,1-2H3
• InChIKey: QBRXZFBBZSZHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[4-(2-methylimidazol-1-yl)butanoyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): 0.6801247
• LogD (pH = 7.4): 1.4479676
• Log P: 1.6930345
• 摩尔折射率: 109.4908 cm^3
• 极化性: 42.284485 Å^3
• 极化表面积: 58.44 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: 1.93
• LOG S: -3.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7