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

• ChemBase编号: 346041
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cnc(nc1)OC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cnc(nc1)OC
• InChI: InChI=1S/C20H26N4O2/c1-3-18-15-23(13-17-11-21-20(26-2)22-12-17)10-9-19(25)24(18)14-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3
• InChIKey: OKCGBNBLAHGGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(2-methoxypyrimidin-5-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(2-methoxypyrimidin-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-methoxypyrimidin-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8711542
• LogD (pH = 7.4): 2.2202387
• Log P: 2.359698
• 摩尔折射率: 101.6602 cm^3
• 极化性: 39.233006 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6