3,3-bis(2-methoxyethyl)-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

• ChemBase编号: 518618
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)(Nc1cc(C(=O)N2CCN(CC2)C)ccc1)N(CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)C(=O)N1CCN(CC1)C)CCOC
• InChI: InChI=1S/C19H30N4O4/c1-21-7-9-22(10-8-21)18(24)16-5-4-6-17(15-16)20-19(25)23(11-13-26-2)12-14-27-3/h4-6,15H,7-14H2,1-3H3,(H,20,25)
• InChIKey: AOGPGOPITCILAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(2-methoxyethyl)-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3,3-bis(2-methoxyethyl)-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• 别名: N,N-bis(2-methoxyethyl)-N'-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.039062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97213006
• LogD (pH = 7.4): 0.27219543
• Log P: 0.37592378
• 摩尔折射率: 106.4 cm^3
• 极化性: 39.80439 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.83
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8