1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yl)urea

• ChemBase编号: 569784
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC=C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCNC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-2-10-20-19(24)21-16-11-18(23)22(13-16)12-15-8-5-7-14-6-3-4-9-17(14)15/h2-9,16H,1,10-13H2,(H2,20,21,24)
• InChIKey: UMJQKXZJGTUPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 15.012106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7723656
• LogD (pH = 7.4): 1.7723657
• Log P: 1.7723657
• 摩尔折射率: 93.2623 cm^3
• 极化性: 36.994255 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5