1-(3-benzylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea

• ChemBase编号: 332140
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cccc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-24(16-22(17-25)10-12-27-13-11-22)21(26)23-20-9-5-8-19(15-20)14-18-6-3-2-4-7-18/h2-9,15,25H,10-14,16-17H2,1H3,(H,23,26)
• InChIKey: DHPPOPOLLPRDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• IUPAC传统名: 1-(3-benzylphenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• 别名: N'-(3-benzylphenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.405959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9355733
• LogD (pH = 7.4): 2.9355729
• Log P: 2.9355733
• 摩尔折射率: 108.5946 cm^3
• 极化性: 41.17333 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6