N-ethyl-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 390468
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NCC)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H29N3O3/c1-6-22-20(25)16-9-10-24(11-16)12-18-15(4)27-21(23-18)17-7-8-19(26-5)14(3)13(17)2/h7-8,16H,6,9-12H2,1-5H3,(H,22,25)
• InChIKey: KZUMGNYREPVYJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004758759
• LogD (pH = 7.4): 1.7778996
• Log P: 2.5894997
• 摩尔折射率: 116.6792 cm^3
• 极化性: 41.127342 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6