3-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 614646
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)NCCN1CC(CC1)c1ccccc1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-17-12-18(6-7-19(17)24-20)23-21(27)22-9-11-25-10-8-16(14-25)15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,24,26)(H2,22,23,27)
• InChIKey: GKOORLFCOFGNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-oxo-1,3-dihydroindol-5-yl)-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-N'-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.017469
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.763013
• LogD (pH = 7.4): 0.9859287
• Log P: 2.1231098
• 摩尔折射率: 108.148 cm^3
• 极化性: 40.0102 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.84
• LOG S: -3.43
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5