1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea

• ChemBase编号: 793776
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: C(=O)(N(C(c1nocc1)C)C)Nc1c(OC(C)C)c(Cl)ccc1
• Canonical SMILES: CC(Oc1c(cccc1Cl)NC(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C16H20ClN3O3/c1-10(2)23-15-12(17)6-5-7-14(15)18-16(21)20(4)11(3)13-8-9-22-19-13/h5-11H,1-4H3,(H,18,21)
• InChIKey: VVFWDZBFJLFYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-2-isopropoxyphenyl)-3-methyl-3-[1-(1,2-oxazol-3-yl)ethyl]urea
• 别名: N'-(3-chloro-2-isopropoxyphenyl)-N-(1-isoxazol-3-ylethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.688395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2837734
• LogD (pH = 7.4): 3.2837527
• Log P: 3.283774
• 摩尔折射率: 89.8528 cm^3
• 极化性: 33.74974 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5