1-(4-chloro-2,6-dimethylphenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 334131
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: c1(NC(=O)NCC2CN(CC2)CCOC)c(cc(cc1C)Cl)C
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1c(C)cc(cc1C)Cl
• InChI: InChI=1S/C17H26ClN3O2/c1-12-8-15(18)9-13(2)16(12)20-17(22)19-10-14-4-5-21(11-14)6-7-23-3/h8-9,14H,4-7,10-11H2,1-3H3,(H2,19,20,22)
• InChIKey: PHKKUDBKMRXFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2,6-dimethylphenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-chloro-2,6-dimethylphenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(4-chloro-2,6-dimethylphenyl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.937578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38426206
• LogD (pH = 7.4): 1.2484596
• Log P: 2.7693937
• 摩尔折射率: 95.9944 cm^3
• 极化性: 36.12719 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.38
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6