2-cyclopropyl-5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 568081
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(C(=O)N2CC(C2)Oc2c(F)cccc2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C17H16FN3O3/c18-13-3-1-2-4-14(13)24-11-8-21(9-11)17(23)12-7-19-15(10-5-6-10)20-16(12)22/h1-4,7,10-11H,5-6,8-9H2,(H,19,20,22)
• InChIKey: CDQWPGKOTWBZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.697128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.173114
• LogD (pH = 7.4): 1.1544741
• Log P: 1.1733586
• 摩尔折射率: 82.9086 cm^3
• 极化性: 31.735477 Å^3
• 极化表面积: 71.0 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: -0.01
• LOG S: -2.9
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4