2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(oxolan-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 318944
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCOC1)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C20H25N3O3/c24-19-12-18(17-6-10-26-14-17)21-20(22-19)16-4-2-15(3-5-16)13-23-7-1-9-25-11-8-23/h2-5,12,17H,1,6-11,13-14H2,(H,21,22,24)
• InChIKey: YTAOVRPDCJOENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(oxolan-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(oxolan-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(tetrahydrofuran-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.137821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7306056
• LogD (pH = 7.4): 0.03317771
• Log P: 0.6877786
• 摩尔折射率: 102.167 cm^3
• 极化性: 38.51349 Å^3
• 极化表面积: 63.16 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: 1
• Log P: 0.5
• LOG S: -2.22
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4