1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 428894
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H24N4O3/c1-16-13-24(17-3-5-18(27-2)6-4-17)11-12-25(16)21(26)20-8-7-19(28-20)14-23-10-9-22-15-23/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: BNYBKMWNPZWQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5326834
• LogD (pH = 7.4): 2.0164673
• Log P: 2.0783088
• 摩尔折射率: 107.0929 cm^3
• 极化性: 39.9505 Å^3
• 极化表面积: 63.74 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5