3-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)urea

• ChemBase编号: 432521
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CC(C1)NC(=O)NCc1occc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CN(C(=O)C1)C1Cc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C19H21N3O3/c23-18-10-15(21-19(24)20-11-17-6-3-7-25-17)12-22(18)16-8-13-4-1-2-5-14(13)9-16/h1-7,15-16H,8-12H2,(H2,20,21,24)
• InChIKey: SFBPBMGOKMBJID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.333444
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2246755
• LogD (pH = 7.4): 1.2246755
• Log P: 1.2246757
• 摩尔折射率: 92.3877 cm^3
• 极化性: 35.46907 Å^3
• 极化表面积: 74.58 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.89
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4