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

• ChemBase编号: 787249
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(cc(=O)[nH]1)c1ccc(cc1)OC)c1c(CN2CCCOCC2)cccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C23H25N3O3/c1-28-19-9-7-17(8-10-19)21-15-22(27)25-23(24-21)20-6-3-2-5-18(20)16-26-11-4-13-29-14-12-26/h2-3,5-10,15H,4,11-14,16H2,1H3,(H,24,25,27)
• InChIKey: UGJCCYWNLGUQLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39353484
• LogD (pH = 7.4): 1.3716902
• Log P: 1.9590511
• 摩尔折射率: 114.6491 cm^3
• 极化性: 43.355793 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.09
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5