N-[2-methoxy-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 826568
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCCN2CCN(CC2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C18H29N5O3/c1-14(24)20-16-13-15(5-6-17(16)26-3)21-18(25)19-7-4-8-23-11-9-22(2)10-12-23/h5-6,13H,4,7-12H2,1-3H3,(H,20,24)(H2,19,21,25)
• InChIKey: ZXVSGOBZIZOHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-methoxy-5-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.4181185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7596183
• LogD (pH = 7.4): -1.0052997
• Log P: 0.106849656
• 摩尔折射率: 104.7552 cm^3
• 极化性: 38.96956 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.03
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7