2-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrimidine

• ChemBase编号: 474548
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C18H21N3O2/c1-3-17-19-8-15(9-20-17)18(22)21-10-16(11-21)23-12-14-7-5-4-6-13(14)2/h4-9,16H,3,10-12H2,1-2H3
• InChIKey: FWWVXIHAMPBPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4462936
• LogD (pH = 7.4): 2.4463058
• Log P: 2.4463058
• 摩尔折射率: 89.2439 cm^3
• 极化性: 33.6669 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5