(1-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-methyl-1-oxobutan-2-yl)urea

• ChemBase编号: 723018
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)C(NC(=O)N)C(C)C)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C(C(C)C)NC(=O)N
• InChI: InChI=1S/C18H26N4O4/c1-12(2)16(20-18(19)25)17(24)22-8-7-21(15(23)11-22)10-13-5-4-6-14(9-13)26-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H3,19,20,25)
• InChIKey: JRRNKXQTWGRNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-methyl-1-oxobutan-2-yl)urea
• IUPAC传统名: 1-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-methyl-1-oxobutan-2-ylurea
• 别名: N-(1-{[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylpropyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.7208805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05183579
• LogD (pH = 7.4): -0.051835787
• Log P: -0.05183577
• 摩尔折射率: 96.036 cm^3
• 极化性: 37.18603 Å^3
• 极化表面积: 104.97 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.21
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6