1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea

• ChemBase编号: 528699
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc2c(n(c(c2)C)CC)cc1
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S/c1-3-19-11(2)8-12-9-13(4-5-15(12)19)17-16(20)18-14-6-7-23(21,22)10-14/h4-9,14H,3,10H2,1-2H3,(H2,17,18,20)
• InChIKey: PTBLNRAJPYQUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea
• IUPAC传统名: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-ethyl-2-methylindol-5-yl)urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(1-ethyl-2-methyl-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.289293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0761424
• LogD (pH = 7.4): 1.076142
• Log P: 1.0761424
• 摩尔折射率: 90.837 cm^3
• 极化性: 35.63671 Å^3
• 极化表面积: 80.2 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: 2
• Log P: 1.64
• LOG S: -3.03
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3