3-(2-methoxy-5-phenylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 330889
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)N(CC1OCCCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CC1CCCCO1)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-23(15-18-10-6-7-13-26-18)21(24)22-19-14-17(11-12-20(19)25-2)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,18H,6-7,10,13,15H2,1-2H3,(H,22,24)
• InChIKey: IOYOCTIEWGKFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.808908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6774743
• LogD (pH = 7.4): 3.6774585
• Log P: 3.6774745
• 摩尔折射率: 103.8462 cm^3
• 极化性: 40.827705 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5