3-(5-chloro-2-methoxyphenyl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 515186
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: C(=O)(Nc1cc(ccc1OC)Cl)NCC1(N(C)C)CCOCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1(CCOCC1)N(C)C)Cl
• InChI: InChI=1S/C16H24ClN3O3/c1-20(2)16(6-8-23-9-7-16)11-18-15(21)19-13-10-12(17)4-5-14(13)22-3/h4-5,10H,6-9,11H2,1-3H3,(H2,18,19,21)
• InChIKey: NPWMEINKPDCBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxyphenyl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 3-(5-chloro-2-methoxyphenyl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-(5-chloro-2-methoxyphenyl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.81248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7989032
• LogD (pH = 7.4): -0.25724363
• Log P: 1.4510595
• 摩尔折射率: 92.1466 cm^3
• 极化性: 35.141636 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5