N-(2-methoxy-5-methylphenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 858998
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C(=O)(N1CC(Cc2nc(no2)COC)OCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C18H24N4O5/c1-12-4-5-15(25-3)14(8-12)19-18(23)22-6-7-26-13(10-22)9-17-20-16(11-24-2)21-27-17/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: HITSHVSTYQDYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(2-methoxy-5-methylphenyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.868798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7617097
• LogD (pH = 7.4): 1.7616956
• Log P: 1.7617099
• 摩尔折射率: 99.9731 cm^3
• 极化性: 37.14038 Å^3
• 极化表面积: 98.95 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 6