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

• ChemBase编号: 781074
• 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)c1cc(c(cc1C)OC)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H29N3O3/c1-6-22-20(25)16-7-8-24(11-16)12-18-15(4)27-21(23-18)17-9-14(3)19(26-5)10-13(17)2/h9-10,16H,6-8,11-12H2,1-5H3,(H,22,25)
• InChIKey: ZZOJHCGZGKREIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0052518467
• LogD (pH = 7.4): 1.7783743
• Log P: 2.5894997
• 摩尔折射率: 116.6792 cm^3
• 极化性: 41.127148 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