N-[3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide

• ChemBase编号: 585098
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C18H25N5O3/c1-4-16-19-8-10-23(16)11-9-20-18(25)22-15-7-5-6-14(13(15)2)21-17(24)12-26-3/h5-8,10H,4,9,11-12H2,1-3H3,(H,21,24)(H2,20,22,25)
• InChIKey: CYJSRWBOSIEYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[2-(2-ethylimidazol-1-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• 别名: N-{3-[({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]-2-methylphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.814938
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.41564524
• LogD (pH = 7.4): 1.2137004
• Log P: 1.4086244
• 摩尔折射率: 101.8601 cm^3
• 极化性: 37.408154 Å^3
• 极化表面积: 97.28 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: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.95
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8