N-[2-(2-{3-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 628365
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ccn1)CCNC(=O)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CC(=O)NCCn1ccnc1c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C17H24N4O/c1-13(20(3)4)15-6-5-7-16(12-15)17-19-9-11-21(17)10-8-18-14(2)22/h5-7,9,11-13H,8,10H2,1-4H3,(H,18,22)
• InChIKey: LZJHEYSXXQSMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-{3-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(2-{3-[1-(dimethylamino)ethyl]phenyl}imidazol-1-yl)ethyl]acetamide
• 别名: N-[2-(2-{3-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.703821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3457534
• LogD (pH = 7.4): -0.4098368
• Log P: 1.4830567
• 摩尔折射率: 99.3662 cm^3
• 极化性: 34.881012 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6