3-(2,3-dihydro-1H-inden-2-yl)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 419393
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)Nc1ccc(CC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)N1CCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21(25-11-3-4-12-25)13-16-7-9-19(10-8-16)23-22(27)24-20-14-17-5-1-2-6-18(17)15-20/h1-2,5-10,20H,3-4,11-15H2,(H2,23,24,27)
• InChIKey: QFGVIVKFQUEXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N'-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.545061
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.897832
• LogD (pH = 7.4): 2.8978317
• Log P: 2.897832
• 摩尔折射率: 107.306 cm^3
• 极化性: 40.413467 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: 3.08
• LOG S: -4.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4