(2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 690867
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)CNC(=O)N)CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H28N4O4/c1-2-26-16-5-3-14(4-6-16)12-21-8-9-22(13-15(21)7-10-23)17(24)11-20-18(19)25/h3-6,15,23H,2,7-13H2,1H3,(H3,19,20,25)
• InChIKey: MXRAQHDFYQMCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-oxoethylurea
• 别名: N-{2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.8464365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1767044
• LogD (pH = 7.4): -0.9267701
• Log P: -0.8214108
• 摩尔折射率: 98.4419 cm^3
• 极化性: 38.10563 Å^3
• 极化表面积: 108.13 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: 3
• Log P: -0.22
• LOG S: -2.98
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 8