N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 504667
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1ccco1)N1CCCC1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)10-14-11-17(24-20-14)18(22)19-12-15(16-6-5-9-23-16)21-7-3-4-8-21/h5-6,9,11,13,15H,3-4,7-8,10,12H2,1-2H3,(H,19,22)
• InChIKey: IFSUKZUPHNIDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-isobutylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.441712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27251792
• LogD (pH = 7.4): 1.8649906
• Log P: 2.1645312
• 摩尔折射率: 91.9544 cm^3
• 极化性: 34.767967 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.64
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7