1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 792706
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(OC(C)C)c(Cl)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1OC(C)C)Cl)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23ClN4O3/c1-11(2)26-16-14(19)6-5-7-15(16)22-17(24)20-8-9-23-13(4)10-12(3)21-18(23)25/h5-7,10-11H,8-9H2,1-4H3,(H2,20,22,24)
• InChIKey: BECDWDPYTNHFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-2-isopropoxyphenyl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
• 别名: N-(3-chloro-2-isopropoxyphenyl)-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.823371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1847353
• LogD (pH = 7.4): 2.18472
• Log P: 2.1847355
• 摩尔折射率: 103.2319 cm^3
• 极化性: 38.341557 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6