3-[3-chloro-4-(propan-2-yloxy)phenyl]-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 843643
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(Nc1cc(c(OC(C)C)cc1)Cl)NCC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)OC(C)C)NCC1CCOCC1
• InChI: InChI=1S/C16H23ClN2O3/c1-11(2)22-15-4-3-13(9-14(15)17)19-16(20)18-10-12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,18,19,20)
• InChIKey: QCLVZXMJISEUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-chloro-4-(propan-2-yloxy)phenyl]-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(3-chloro-4-isopropoxyphenyl)-1-(oxan-4-ylmethyl)urea
• 别名: N-(3-chloro-4-isopropoxyphenyl)-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.852092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.74263
• LogD (pH = 7.4): 2.7426298
• Log P: 2.74263
• 摩尔折射率: 88.2233 cm^3
• 极化性: 33.636127 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.21
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5