1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 774519
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H24N2O3S/c1-2-23-17-7-5-16(6-8-17)20-19(22)21(12-15-9-11-25-14-15)13-18-4-3-10-24-18/h5-9,11,14,18H,2-4,10,12-13H2,1H3,(H,20,22)
• InChIKey: WPKKXBQTCFSNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)-3-(thiophen-3-ylmethyl)urea
• 别名: N'-(4-ethoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.98089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4474037
• LogD (pH = 7.4): 3.4474034
• Log P: 3.4474037
• 摩尔折射率: 100.576 cm^3
• 极化性: 38.126877 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7