4-({4-[6-oxo-4-(oxolan-2-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)-1,4-diazepan-2-one

• ChemBase编号: 791754
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1ccc(CN2CC(=O)NCCC2)cc1
• Canonical SMILES: O=C1NCCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCO1
• InChI: InChI=1S/C20H24N4O3/c25-18-11-16(17-3-1-10-27-17)22-20(23-18)15-6-4-14(5-7-15)12-24-9-2-8-21-19(26)13-24/h4-7,11,17H,1-3,8-10,12-13H2,(H,21,26)(H,22,23,25)
• InChIKey: NPMTXZREFNEUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[6-oxo-4-(oxolan-2-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-({4-[4-oxo-6-(oxolan-2-yl)-3H-pyrimidin-2-yl]phenyl}methyl)-1,4-diazepan-2-one
• 别名: 4-{4-[6-oxo-4-(tetrahydrofuran-2-yl)-1,6-dihydropyrimidin-2-yl]benzyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.058712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3122637
• LogD (pH = 7.4): 0.13443041
• Log P: 0.24489842
• 摩尔折射率: 103.588 cm^3
• 极化性: 39.03993 Å^3
• 极化表面积: 83.03 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4