1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 448694
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1ccc(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O4/c23-15-11-20(10-14-4-2-1-3-5-14)8-9-21(12-15)17(25)13-22-7-6-16(24)19-18(22)26/h1-7,15,23H,8-13H2,(H,19,24,26)
• InChIKey: DCTOSNAMGQNGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.75049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.730509
• LogD (pH = 7.4): -1.0340132
• Log P: -0.5719644
• 摩尔折射率: 95.1914 cm^3
• 极化性: 36.545536 Å^3
• 极化表面积: 93.19 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: -0.53
• LOG S: -2.67
• 极化表面积: 98.64 Å^2
• 可自由旋转的化学键: 4