1-[3-(benzyloxy)phenyl]-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}urea

• ChemBase编号: 631603
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-16-21(9-11-26-12-10-21)15-22-20(25)23-18-7-4-8-19(13-18)27-14-17-5-2-1-3-6-17/h1-8,13,24H,9-12,14-16H2,(H2,22,23,25)
• InChIKey: VCYNISVTYUKJIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1869051
• LogD (pH = 7.4): 2.1869044
• Log P: 2.1869051
• 摩尔折射率: 105.0365 cm^3
• 极化性: 40.085796 Å^3
• 极化表面积: 79.82 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: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7