2-ethyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 538500
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C17H19N3O3/c1-3-16-18-8-12(9-19-16)17(21)20-10-13(11-20)23-15-7-5-4-6-14(15)22-2/h4-9,13H,3,10-11H2,1-2H3
• InChIKey: DAIZGBIOYOCHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.742271
• LogD (pH = 7.4): 1.7422829
• Log P: 1.7422831
• 摩尔折射率: 85.562 cm^3
• 极化性: 32.58791 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.09
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5