1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 609337
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NC)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H27N3O4/c1-12-17(25-4)7-6-15(18(12)26-5)20-22-16(13(2)27-20)11-23-9-8-14(10-23)19(24)21-3/h6-7,14H,8-11H2,1-5H3,(H,21,24)
• InChIKey: SYZHGMDIQBFQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 113.3526 cm^3
• 极化性: 40.054874 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.341945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0148236
• LogD (pH = 7.4): 0.7579844
• Log P: 1.5615991

Provided by Chembridge

• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.19