4-(2-methyl-1H-imidazol-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 349646
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(ncc1)C)CCCC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C20H28N4O/c1-17-7-3-4-8-19(17)23-12-6-13-24(16-15-23)20(25)9-5-11-22-14-10-21-18(22)2/h3-4,7-8,10,14H,5-6,9,11-13,15-16H2,1-2H3
• InChIKey: AHNHWQSNXKMZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0173621
• LogD (pH = 7.4): 1.9102848
• Log P: 2.1572044
• 摩尔折射率: 101.96 cm^3
• 极化性: 38.45922 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5