4-benzyl-3-ethyl-1-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 368768
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H27N3O/c1-3-20-16-23(15-19-11-7-8-17(2)22-19)13-12-21(25)24(20)14-18-9-5-4-6-10-18/h4-11,20H,3,12-16H2,1-2H3
• InChIKey: DCGZNIWRWVATRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(6-methyl-2-pyridinyl)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): 1.2053344
• LogD (pH = 7.4): 2.5984867
• Log P: 2.7572634
• 摩尔折射率: 100.4991 cm^3
• 极化性: 39.383217 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.85
• LOG S: -2.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5