3-[(3-methyloxetan-3-yl)methyl]-1-[2-(2-phenoxyethoxy)phenyl]urea

• ChemBase编号: 646770
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(Nc1c(OCCOc2ccccc2)cccc1)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1ccccc1OCCOc1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C20H24N2O4/c1-20(14-24-15-20)13-21-19(23)22-17-9-5-6-10-18(17)26-12-11-25-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,21,22,23)
• InChIKey: SZMVQGPHRCFMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyloxetan-3-yl)methyl]-1-[2-(2-phenoxyethoxy)phenyl]urea
• IUPAC传统名: 3-[(3-methyloxetan-3-yl)methyl]-1-[2-(2-phenoxyethoxy)phenyl]urea
• 别名: N-[(3-methyloxetan-3-yl)methyl]-N'-[2-(2-phenoxyethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.988211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.80993
• LogD (pH = 7.4): 2.8099196
• Log P: 2.8099303
• 摩尔折射率: 99.6914 cm^3
• 极化性: 38.309418 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.18
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 8