2-(2-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-4-methoxy-6-methylpyrimidine

• ChemBase编号: 694620
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc(cc(n1)C)OC)c1c(OCc2nc(no2)CC2CC2)cccc1
• Canonical SMILES: COc1cc(C)nc(n1)c1ccccc1OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H20N4O3/c1-12-9-17(24-2)22-19(20-12)14-5-3-4-6-15(14)25-11-18-21-16(23-26-18)10-13-7-8-13/h3-6,9,13H,7-8,10-11H2,1-2H3
• InChIKey: RGVDOPOBJLBZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-4-methoxy-6-methylpyrimidine
• IUPAC传统名: 2-(2-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-4-methoxy-6-methylpyrimidine
• 别名: 2-(2-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-4-methoxy-6-methylpyrimidine

理论计算性质

JChem

• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.967006
• LogD (pH = 7.4): 3.9692836
• Log P: 3.9693127
• 摩尔折射率: 107.1192 cm^3
• 极化性: 36.891777 Å^3

Provided by Chembridge

• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.96