N-[3-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]carbamoyl}amino)-4-methoxyphenyl]acetamide

• ChemBase编号: 445964
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(ncc1)CC)CCCNC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCn1ccnc1CC)NC(=O)C
• InChI: InChI=1S/C18H25N5O3/c1-4-17-19-9-11-23(17)10-5-8-20-18(25)22-15-12-14(21-13(2)24)6-7-16(15)26-3/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,21,24)(H2,20,22,25)
• InChIKey: ZCJBINGSDFNGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]carbamoyl}amino)-4-methoxyphenyl]acetamide
• IUPAC传统名: N-[3-({[3-(2-ethylimidazol-1-yl)propyl]carbamoyl}amino)-4-methoxyphenyl]acetamide
• 别名: N-{3-[({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}carbonyl)amino]-4-methoxyphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.838969
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.022859545
• LogD (pH = 7.4): 0.77357304
• Log P: 0.97161305
• 摩尔折射率: 101.6941 cm^3
• 极化性: 37.46719 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: 1.23
• LOG S: -2.87
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8