3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 341752
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C20H30N2O5/c1-22(14-20(15-23)8-11-25-12-9-20)19(24)21-16-4-6-17(7-5-16)27-13-18-3-2-10-26-18/h4-7,18,23H,2-3,8-15H2,1H3,(H,21,24)
• InChIKey: KUBNZLNAGKKHTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1046971
• LogD (pH = 7.4): 1.104697
• Log P: 1.1046971
• 摩尔折射率: 103.5753 cm^3
• 极化性: 39.69914 Å^3
• 极化表面积: 80.26 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7