3-(2-methoxyethyl)-1-[3-(4-methylphenyl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 735257
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N(CC1OCCC1)CCOC)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1ccc(cc1)C)CC1CCCO1
• InChI: InChI=1S/C22H28N2O3/c1-17-8-10-18(11-9-17)19-5-3-6-20(15-19)23-22(25)24(12-14-26-2)16-21-7-4-13-27-21/h3,5-6,8-11,15,21H,4,7,12-14,16H2,1-2H3,(H,23,25)
• InChIKey: FNWKVHWLESWRQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.63

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.252853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.857023
• LogD (pH = 7.4): 3.8570225
• Log P: 3.857023
• 摩尔折射率: 108.8667 cm^3
• 极化性: 42.60955 Å^3
• 极化表面积: 50.8 Å^2