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

• ChemBase编号: 621958
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(nco1)C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1ocnc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-19(26-12-21-13)20(25)22-16-9-18(24)23(11-16)10-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,12,16H,9-11H2,1H3,(H,22,25)
• InChIKey: HZTXZTVMPJKMFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.190349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99842215
• LogD (pH = 7.4): 0.9984162
• Log P: 0.99842244
• 摩尔折射率: 96.3751 cm^3
• 极化性: 37.690968 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.35
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4