3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase编号: 517964
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C18H24N2O3S/c1-12-6-16(7-13(2)17(12)23-3)20-18(22)19-9-15(10-21)8-14-4-5-24-11-14/h4-7,11,15,21H,8-10H2,1-3H3,(H2,19,20,22)
• InChIKey: OGXVPKRRTLIMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• IUPAC传统名: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-N'-(4-methoxy-3,5-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.220588
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1782541
• LogD (pH = 7.4): 3.1782541
• Log P: 3.1782541
• 摩尔折射率: 98.4159 cm^3
• 极化性: 36.793087 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 3.28
• LOG S: -4.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7