1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 317490
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c2cc(NC(=O)NCC3OCCC3)ccc2OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-2-23-17-8-7-14(12-16(17)21-9-3-4-10-21)20-18(22)19-13-15-6-5-11-24-15/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H2,19,20,22)
• InChIKey: GRHJUAVXMOQHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.982427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.680331
• LogD (pH = 7.4): 2.680331
• Log P: 2.680331
• 摩尔折射率: 103.7133 cm^3
• 极化性: 36.014893 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.39
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6