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

• ChemBase编号: 648882
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N(Cc1cc2c(CN(C2)C)cc1)C)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)Nc1ccc2c(c1)CCC2=O)C
• InChI: InChI=1S/C21H23N3O2/c1-23-12-16-4-3-14(9-17(16)13-23)11-24(2)21(26)22-18-6-7-19-15(10-18)5-8-20(19)25/h3-4,6-7,9-10H,5,8,11-13H2,1-2H3,(H,22,26)
• InChIKey: YZQYAJFKFONKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 3-methyl-3-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.814238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41311553
• LogD (pH = 7.4): 2.1215894
• Log P: 2.6051702
• 摩尔折射率: 104.7687 cm^3
• 极化性: 38.933716 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3