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

• ChemBase编号: 389223
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N(CC1CN(Cc2ccccc2)CC1)C)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N(CC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-25(13-17-9-10-26(15-17)14-16-5-3-2-4-6-16)22(28)23-19-7-8-20-18(11-19)12-21(27)24-20/h2-8,11,17H,9-10,12-15H2,1H3,(H,23,28)(H,24,27)
• InChIKey: UKGRGMSBZGBPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.14

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.982926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0136273
• LogD (pH = 7.4): 0.5326631
• Log P: 2.2324352
• 摩尔折射率: 113.0999 cm^3
• 极化性: 41.927456 Å^3
• 极化表面积: 64.68 Å^2