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

• ChemBase编号: 336790
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-2-19-18(23)20-15-10-17(22)21(12-15)11-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,2,10-12H2,1H3,(H2,19,20,23)
• InChIKey: CSQTYWACIHNSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092109
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3979237
• LogD (pH = 7.4): 1.3979238
• Log P: 1.3979238
• 摩尔折射率: 88.8482 cm^3
• 极化性: 35.387817 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: 3.25
• LOG S: -3.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3