2-(2-methyl-1H-imidazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 832382
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(C(C(=O)N2CCN(Cc3sccc3)CCC2)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H24N4OS/c1-14(21-9-6-18-15(21)2)17(22)20-8-4-7-19(10-11-20)13-16-5-3-12-23-16/h3,5-6,9,12,14H,4,7-8,10-11,13H2,1-2H3
• InChIKey: IXUWSJBSIALYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8775537
• LogD (pH = 7.4): 0.6512526
• Log P: 1.4331075
• 摩尔折射率: 92.9623 cm^3
• 极化性: 35.73497 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4