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

• ChemBase编号: 398819
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NC)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-12-16(11-22-8-7-13(10-22)18(23)20-2)21-19(26-12)15-9-14(24-3)5-6-17(15)25-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,23)
• InChIKey: CCCHJDTYFZKMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.315393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5080158
• LogD (pH = 7.4): 0.26378655
• Log P: 1.0481778
• 摩尔折射率: 108.3114 cm^3
• 极化性: 38.29349 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6