3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-(furan-2-ylmethyl)urea

• ChemBase编号: 571132
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NCc1occc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)NCc1ccco1)F
• InChI: InChI=1S/C18H20FN3O2/c1-3-16-11(2)15-8-13(19)7-12(17(15)22-16)9-20-18(23)21-10-14-5-4-6-24-14/h4-8,22H,3,9-10H2,1-2H3,(H2,20,21,23)
• InChIKey: RYGUKOODEYXVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-(furan-2-ylmethyl)urea
• IUPAC传统名: 3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1-(furan-2-ylmethyl)urea
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-N'-(2-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.951399
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.0696802
• LogD (pH = 7.4): 3.06968
• Log P: 3.0696802
• 摩尔折射率: 90.5699 cm^3
• 极化性: 34.873592 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 5