4-{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 543875
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-2-15-4-3-5-17(10-15)27-18-13-24(14-18)19(25)16-11-21-20(22-12-16)23-6-8-26-9-7-23/h3-5,10-12,18H,2,6-9,13-14H2,1H3
• InChIKey: WXPUTUXOWAXAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4062893
• LogD (pH = 7.4): 2.4063385
• Log P: 2.4063392
• 摩尔折射率: 102.9388 cm^3
• 极化性: 38.539436 Å^3
• 极化表面积: 67.79 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: 1.56
• LOG S: -3.22
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5