4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 385436
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(c2c(C(=O)O)cncn2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C15H15N3O4/c1-21-12-4-2-3-5-13(12)22-10-7-18(8-10)14-11(15(19)20)6-16-9-17-14/h2-6,9-10H,7-8H2,1H3,(H,19,20)
• InChIKey: PHBQJIDLYCBACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.446409
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37144166
• LogD (pH = 7.4): -1.1571431
• Log P: 0.7052538
• 摩尔折射率: 79.4372 cm^3
• 极化性: 29.6603 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.21
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5