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

• ChemBase编号: 567733
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN2CCCOCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(F)F)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C17H19F2N3O2/c18-16(19)14-10-15(23)21-17(20-14)13-4-1-3-12(9-13)11-22-5-2-7-24-8-6-22/h1,3-4,9-10,16H,2,5-8,11H2,(H,20,21,23)
• InChIKey: QWTUZAASESNGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.654055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0596662
• LogD (pH = 7.4): 0.68178445
• Log P: 1.0213257
• 摩尔折射率: 88.1337 cm^3
• 极化性: 32.495514 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3