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

• ChemBase编号: 337123
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCCOCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-6-16-13-18(23)21-19(20-16)17-8-4-3-7-15(17)14-22-9-5-11-24-12-10-22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,20,21,23)
• InChIKey: NNKRGOUVVSJCHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36575583
• LogD (pH = 7.4): 1.4000065
• Log P: 1.998732
• 摩尔折射率: 97.4469 cm^3
• 极化性: 36.7055 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5