1-[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 314392
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: C(=O)(c1c(nc(nc1)COc1ccc(F)cc1)O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cnc(nc1O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O4/c1-11-8-21-16(24)6-7-23(11)18(26)14-9-20-15(22-17(14)25)10-27-13-4-2-12(19)3-5-13/h2-5,9,11H,6-8,10H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: CLAADNGMOYPIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-({2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidin-5-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.562012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8312027
• LogD (pH = 7.4): 1.830916
• Log P: 1.8312066
• 摩尔折射率: 94.6441 cm^3
• 极化性: 35.43938 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.5
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4