3-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 821571
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1n(c2c(c1CNC(=O)Nc1cc3c(OC(C3)C)cc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H22N4O2/c1-3-24-18-7-5-4-6-16(18)17(23-24)12-21-20(25)22-15-8-9-19-14(11-15)10-13(2)26-19/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,22,25)
• InChIKey: HCJDPLIALGXKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-[(1-ethylindazol-3-yl)methyl]-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 14.132762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0093658
• LogD (pH = 7.4): 3.0093699
• Log P: 3.0093699
• 摩尔折射率: 112.7561 cm^3
• 极化性: 39.242336 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.55
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4