3-[3-(benzyloxy)phenyl]-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

• ChemBase编号: 639256
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N(CC1OCCOC1)C)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C(N(CC1COCCO1)C)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-22(13-19-15-24-10-11-25-19)20(23)21-17-8-5-9-18(12-17)26-14-16-6-3-2-4-7-16/h2-9,12,19H,10-11,13-15H2,1H3,(H,21,23)
• InChIKey: DGACSRLDSWDUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(benzyloxy)phenyl]-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• IUPAC传统名: 3-[3-(benzyloxy)phenyl]-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• 别名: N'-[3-(benzyloxy)phenyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.009863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6858556
• LogD (pH = 7.4): 2.6858547
• Log P: 2.6858556
• 摩尔折射率: 100.2551 cm^3
• 极化性: 38.318333 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6