3-(2-methoxy-5-phenylphenyl)-1-methyl-1-[2-(oxan-2-yl)ethyl]urea

• ChemBase编号: 794638
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)N(CCC1OCCCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CCC1CCCCO1)C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-24(14-13-19-10-6-7-15-27-19)22(25)23-20-16-18(11-12-21(20)26-2)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,19H,6-7,10,13-15H2,1-2H3,(H,23,25)
• InChIKey: CSCOMHYENGLWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-phenylphenyl)-1-methyl-1-[2-(oxan-2-yl)ethyl]urea
• IUPAC传统名: 3-(2-methoxy-5-phenylphenyl)-1-methyl-1-[2-(oxan-2-yl)ethyl]urea
• 别名: N'-(4-methoxybiphenyl-3-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.819016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7374341
• LogD (pH = 7.4): 3.7374187
• Log P: 3.7374344
• 摩尔折射率: 108.7116 cm^3
• 极化性: 42.672546 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.46
• LOG S: -4.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6