4-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 467676
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncc[nH]1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-10-19(11-15-17-6-7-18-15)8-5-16(21)20(14)9-13-3-4-13/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)
• InChIKey: OHQRTXXIQLCYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.618462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.046893
• LogD (pH = 7.4): 1.0584736
• Log P: 1.1378671
• 摩尔折射率: 82.6695 cm^3
• 极化性: 32.357918 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5