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

• ChemBase编号: 443397
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCN(Cc2n(C3CC3)cnc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cncn1C1CC1
• InChI: InChI=1S/C21H28N4O/c1-2-18-14-23(15-20-12-22-16-25(20)19-8-9-19)11-10-21(26)24(18)13-17-6-4-3-5-7-17/h3-7,12,16,18-19H,2,8-11,13-15H2,1H3
• InChIKey: WLPDMHWYLFFWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-ethyl-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): 0.5067342
• LogD (pH = 7.4): 1.9382962
• Log P: 2.2528656
• 摩尔折射率: 103.5269 cm^3
• 极化性: 40.029305 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6