3-(2-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 634962
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1F)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-17-7-3-1-5-14(17)12-27-15-9-23(10-15)19(25)11-24-13-22-18-8-4-2-6-16(18)20(24)26/h1-8,13,15H,9-12H2
• InChIKey: WGNQOSCSFJWPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-(2-{3-[(2-fluorobenzyl)oxy]-1-azetidinyl}-2-oxoethyl)-4(3H)-quinazolinone

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.95

JChem

• 摩尔折射率: 99.07 cm^3
• 极化性: 36.504818 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.186928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7741132
• LogD (pH = 7.4): 1.775238
• Log P: 1.7752523