4-benzyl-3-ethyl-1-(6-methylpyridazin-3-yl)-1,4-diazepan-5-one

• ChemBase编号: 685277
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCN(c2nnc(cc2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ccc(nn1)C
• InChI: InChI=1S/C19H24N4O/c1-3-17-14-22(18-10-9-15(2)20-21-18)12-11-19(24)23(17)13-16-7-5-4-6-8-16/h4-10,17H,3,11-14H2,1-2H3
• InChIKey: OLKMKFWSTXMDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-methylpyridazin-3-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-methylpyridazin-3-yl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(6-methylpyridazin-3-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4246116
• LogD (pH = 7.4): 2.4567013
• Log P: 2.4571261
• 摩尔折射率: 97.084 cm^3
• 极化性: 36.2507 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4