4-methoxy-N-methyl-3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 335192
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(CCCc1nccn1C)C)OC
• InChI: InChI=1S/C18H25N5O3/c1-19-17(24)13-7-8-15(26-4)14(12-13)21-18(25)23(3)10-5-6-16-20-9-11-22(16)2/h7-9,11-12H,5-6,10H2,1-4H3,(H,19,24)(H,21,25)
• InChIKey: AZRIRZWFXLMOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-({methyl[3-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)benzamide
• 别名: 4-methoxy-N-methyl-3-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.719795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06363472
• LogD (pH = 7.4): 0.6313565
• Log P: 0.6699274
• 摩尔折射率: 101.0749 cm^3
• 极化性: 37.263714 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7