N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 722491
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-2-6-20-19(12-23-28-20)22(27)24-17-11-21(26)25(14-17)13-16-9-5-8-15-7-3-4-10-18(15)16/h3-5,7-10,12,17H,2,6,11,13-14H2,1H3,(H,24,27)
• InChIKey: DWGZEGZMDBMRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-5-propylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5363572
• LogD (pH = 7.4): 2.536357
• Log P: 2.5363574
• 摩尔折射率: 106.9134 cm^3
• 极化性: 41.37309 Å^3
• 极化表面积: 75.44 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: 2.62
• LOG S: -4.19
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6