1-[4-(4-fluorophenoxy)phenyl]-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea

• ChemBase编号: 625507
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(N(CC1(CO)CCC1)C)Nc1ccc(Oc2ccc(F)cc2)cc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1ccc(cc1)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN2O3/c1-23(13-20(14-24)11-2-12-20)19(25)22-16-5-9-18(10-6-16)26-17-7-3-15(21)4-8-17/h3-10,24H,2,11-14H2,1H3,(H,22,25)
• InChIKey: SQISXEXXMXFVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)phenyl]-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea
• IUPAC传统名: 1-[4-(4-fluorophenoxy)phenyl]-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methylurea
• 别名: N'-[4-(4-fluorophenoxy)phenyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.884335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2901275
• LogD (pH = 7.4): 3.2901273
• Log P: 3.2901275
• 摩尔折射率: 98.5641 cm^3
• 极化性: 37.28245 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: 3.18
• LOG S: -4.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6