N-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 702795
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(ncc1)CCCN(Cc1ccc(NC(=O)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)NC(=O)C)CCCc1nccn1C
• InChI: InChI=1S/C17H24N4O/c1-14(22)19-16-8-6-15(7-9-16)13-20(2)11-4-5-17-18-10-12-21(17)3/h6-10,12H,4-5,11,13H2,1-3H3,(H,19,22)
• InChIKey: CKMQVJDZEJHUKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6003695
• LogD (pH = 7.4): -0.4862575
• Log P: 1.5808725
• 摩尔折射率: 90.7092 cm^3
• 极化性: 34.03059 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7