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

• ChemBase编号: 571513
• 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)Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C21H27N3O/c1-3-19-15-23(16-20-17(2)8-7-12-22-20)13-11-21(25)24(19)14-18-9-5-4-6-10-18/h4-10,12,19H,3,11,13-16H2,1-2H3
• InChIKey: NILFSHLEMPBRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(3-methylpyridin-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(3-methylpyridin-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(3-methylpyridin-2-yl)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): 1.4414831
• LogD (pH = 7.4): 2.9278183
• Log P: 3.1393147
• 摩尔折射率: 100.9488 cm^3
• 极化性: 39.383186 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