1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(diethylamino)ethyl]-3-methylurea

• ChemBase编号: 336612
• 分子式: C16H26ClN3O2
• 平均质量: 327.84954
• 单一同位素质量: 327.17135477
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)Nc1cc(C)c(cc1OC)Cl)C)CC
• InChI: InChI=1S/C16H26ClN3O2/c1-6-20(7-2)9-8-19(4)16(21)18-14-10-12(3)13(17)11-15(14)22-5/h10-11H,6-9H2,1-5H3,(H,18,21)
• InChIKey: OXPGOTCKCZUFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(diethylamino)ethyl]-3-methylurea
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(diethylamino)ethyl]-3-methylurea
• 别名: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-[2-(diethylamino)ethyl]-N-methylurea

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.876788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18985748
• LogD (pH = 7.4): 1.3981134
• Log P: 3.016818
• 摩尔折射率: 93.2166 cm^3
• 极化性: 35.07492 Å^3
• 极化表面积: 44.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.74
• 极化表面积: 44.81 Å^2