3-(4-chloro-2,6-dimethylphenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 461006
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: c1(NC(=O)NCCCN2CC(=O)NCC2)c(cc(cc1C)Cl)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C16H23ClN4O2/c1-11-8-13(17)9-12(2)15(11)20-16(23)19-4-3-6-21-7-5-18-14(22)10-21/h8-9H,3-7,10H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: FKIUVCKOJWBHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2,6-dimethylphenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(4-chloro-2,6-dimethylphenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-(4-chloro-2,6-dimethylphenyl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.738777
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7193461
• LogD (pH = 7.4): 1.5045239
• Log P: 1.5337702
• 摩尔折射率: 93.1006 cm^3
• 极化性: 34.82626 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.5
• LOG S: -2.95
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5