5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 742313
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O4/c1-2-16-13-23(18(26)10-15-11-21-20(28)22-19(15)27)9-8-17(25)24(16)12-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H2,21,22,27,28)
• InChIKey: RMOYJGMKLSXFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15241815
• LogD (pH = 7.4): 0.15016598
• Log P: 0.15244706
• 摩尔折射率: 102.1944 cm^3
• 极化性: 39.2927 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.19
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5