3-tert-butyl-1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]urea

• ChemBase编号: 557923
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CC(NC(=O)NC(C)(C)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-20(2,3)22-19(25)21-16-11-18(24)23(13-16)12-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,16H,11-13H2,1-3H3,(H2,21,22,25)
• InChIKey: VBMVVGQORCZHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]urea
• IUPAC传统名: 3-tert-butyl-1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]urea
• 别名: N-(tert-butyl)-N'-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 15.051721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0950754
• LogD (pH = 7.4): 2.0950754
• Log P: 2.0950754
• 摩尔折射率: 97.9052 cm^3
• 极化性: 39.07675 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4