N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 439682
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ncoc1C(C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-11(2)8-19-6-5-13(9-19)7-17-16(20)14-15(12(3)4)21-10-18-14/h10-13H,5-9H2,1-4H3,(H,17,20)
• InChIKey: GVYMHGNMQFPTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-5-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.175657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6456606
• LogD (pH = 7.4): -0.573466
• Log P: 1.7910585
• 摩尔折射率: 83.8293 cm^3
• 极化性: 31.9753 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6