1-(1-ethyl-2-methyl-1H-indol-5-yl)-3,3-dimethylurea

• ChemBase编号: 723612
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1(c(cc2c1ccc(NC(=O)N(C)C)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N(C)C
• InChI: InChI=1S/C14H19N3O/c1-5-17-10(2)8-11-9-12(6-7-13(11)17)15-14(18)16(3)4/h6-9H,5H2,1-4H3,(H,15,18)
• InChIKey: LRFTYSLIPZOJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2-methyl-1H-indol-5-yl)-3,3-dimethylurea
• IUPAC传统名: 1-(1-ethyl-2-methylindol-5-yl)-3,3-dimethylurea
• 别名: N'-(1-ethyl-2-methyl-1H-indol-5-yl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.242351
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2035701
• LogD (pH = 7.4): 2.2035694
• Log P: 2.2035701
• 摩尔折射率: 75.2726 cm^3
• 极化性: 28.765646 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.95
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2