4-benzyl-3-ethyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 362984
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCN(C(=O)c2ncc(nc2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-17-14-23(20(26)18-12-21-15(2)11-22-18)10-9-19(25)24(17)13-16-7-5-4-6-8-16/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3
• InChIKey: KCNIVJVNXOJVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methylpyrazin-2-yl)carbonyl]-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): 1.2005635
• LogD (pH = 7.4): 1.200565
• Log P: 1.200565
• 摩尔折射率: 98.8215 cm^3
• 极化性: 37.94959 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4