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

• ChemBase编号: 777582
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)O)c1cc(CN2CCCOCC2)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C22H23N3O3/c26-19-7-5-17(6-8-19)20-14-21(27)24-22(23-20)18-4-1-3-16(13-18)15-25-9-2-11-28-12-10-25/h1,3-8,13-14,26H,2,9-12,15H2,(H,23,24,27)
• InChIKey: CNIKZTKRCIVFQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.814917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37962905
• LogD (pH = 7.4): 1.3709937
• Log P: 1.731026
• 摩尔折射率: 110.1668 cm^3
• 极化性: 41.441193 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.21
• LOG S: -3.26
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4