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

• ChemBase编号: 428784
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)17-13-18(24)22-19(21-17)16-7-5-15(6-8-16)14-23-9-4-11-25-12-10-23/h5-8,13H,4,9-12,14H2,1-3H3,(H,21,22,24)
• InChIKey: MDCOEHLELJQKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.72
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.12705283
• LogD (pH = 7.4): 1.6367258
• Log P: 2.2910812
• 摩尔折射率: 101.7156 cm^3
• 极化性: 38.547817 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
• Acid pKa: 9.137278
• 质子受体: 4