1-methyl-1-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 830321
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(Nc1cc2c(NC(=O)C2)cc1)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N(CCCSc1ccc(cc1)C)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-4-7-17(8-5-14)26-11-3-10-23(2)20(25)21-16-6-9-18-15(12-16)13-19(24)22-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: KQUGPSGUKAEEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 1-methyl-1-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.983389
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3231082
• LogD (pH = 7.4): 3.3231072
• Log P: 3.3231084
• 摩尔折射率: 109.7217 cm^3
• 极化性: 40.414257 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6