1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 715029
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O3/c1-15-4-5-17-18(11-15)22-19(21-17)13-26-14-20(25)24-8-6-23(7-9-24)12-16-3-2-10-27-16/h2-5,10-11H,6-9,12-14H2,1H3,(H,21,22)
• InChIKey: FHKSXUWESWLJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-({2-[4-(2-furylmethyl)piperazin-1-yl]-2-oxoethoxy}methyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4664088
• LogD (pH = 7.4): 1.434463
• Log P: 1.4721007
• 摩尔折射率: 101.6576 cm^3
• 极化性: 40.288822 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6