3-(1H-indol-5-yl)-1-methyl-1-(oxolan-3-ylmethyl)urea

• ChemBase编号: 839610
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: C(=O)(N(CC1COCC1)C)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(CC1COCC1)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H19N3O2/c1-18(9-11-5-7-20-10-11)15(19)17-13-2-3-14-12(8-13)4-6-16-14/h2-4,6,8,11,16H,5,7,9-10H2,1H3,(H,17,19)
• InChIKey: BWFWTUUMYATKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-5-yl)-1-methyl-1-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 3-(1H-indol-5-yl)-1-methyl-1-(oxolan-3-ylmethyl)urea
• 别名: N'-1H-indol-5-yl-N-methyl-N-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.218429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4422997
• LogD (pH = 7.4): 1.442299
• Log P: 1.4422997
• 摩尔折射率: 79.0713 cm^3
• 极化性: 30.71427 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.96
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3