4-(2-ethylpyrimidine-5-carbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 763914
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(onc1COC)CC1CN(C(=O)c2cnc(nc2)CC)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C16H21N5O4/c1-3-13-17-7-11(8-18-13)16(22)21-4-5-24-12(9-21)6-15-19-14(10-23-2)20-25-15/h7-8,12H,3-6,9-10H2,1-2H3
• InChIKey: FTTDZHLQWHBLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 4-[(2-ethyl-5-pyrimidinyl)carbonyl]-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.41146633
• LogD (pH = 7.4): 0.41147837
• Log P: 0.41147852
• 摩尔折射率: 89.923 cm^3
• 极化性: 33.376614 Å^3
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.71
• LOG S: -1.58
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 6