3-(4-methoxy-2-methylphenyl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea

• ChemBase编号: 767239
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-18-16-20(27-2)12-13-22(18)24-23(26)25(17-21-11-7-15-28-21)14-6-10-19-8-4-3-5-9-19/h3-6,8-10,12-13,16,21H,7,11,14-15,17H2,1-2H3,(H,24,26)/b10-6+
• InChIKey: ZMLBSJGULMENLL-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylphenyl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• IUPAC传统名: 3-(4-methoxy-2-methylphenyl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• 别名: N'-(4-methoxy-2-methylphenyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.204071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4334908
• LogD (pH = 7.4): 4.4334908
• Log P: 4.4334908
• 摩尔折射率: 114.0814 cm^3
• 极化性: 42.907906 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: 3.71
• LOG S: -5.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7