1-(4-cyclohexylphenyl)-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea

• ChemBase编号: 762459
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N(C(c1nocc1)C)C)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: CC(N(C(=O)Nc1ccc(cc1)C1CCCCC1)C)c1ccon1
• InChI: InChI=1S/C19H25N3O2/c1-14(18-12-13-24-21-18)22(2)19(23)20-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-15H,3-7H2,1-2H3,(H,20,23)
• InChIKey: BOCJEOOVZPTOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylphenyl)-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(4-cyclohexylphenyl)-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• 别名: N'-(4-cyclohexylphenyl)-N-(1-isoxazol-3-ylethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.66601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1790066
• LogD (pH = 7.4): 4.1790066
• Log P: 4.1790066
• 摩尔折射率: 95.609 cm^3
• 极化性: 35.84109 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.54
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4