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

• ChemBase编号: 384834
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CC(C1)NC(=O)NCc1occc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C21H21N3O3/c25-20-11-17(23-21(26)22-12-18-8-4-10-27-18)14-24(20)13-16-7-3-6-15-5-1-2-9-19(15)16/h1-10,17H,11-14H2,(H2,22,23,26)
• InChIKey: XKOLCUXSPBTSPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441232
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8258356
• LogD (pH = 7.4): 1.8258356
• Log P: 1.8258356
• 摩尔折射率: 101.1031 cm^3
• 极化性: 39.994587 Å^3
• 极化表面积: 74.58 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.98
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5