3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 569635
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H24N4O3/c1-14-5-2-3-6-15(14)20-9-4-10-21(12-11-20)17(24)13-22-16(23)7-8-19-18(22)25/h2-3,5-6H,4,7-13H2,1H3,(H,19,25)
• InChIKey: MKKHJECKYBJKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.495418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.313566
• LogD (pH = 7.4): 0.43862942
• Log P: 0.44048208
• 摩尔折射率: 94.7976 cm^3
• 极化性: 35.694424 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.75
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3