1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 841139
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-17-5-2-3-6-19(17)24-10-4-11-25(14-13-24)21(26)20-8-7-18(27-20)15-23-12-9-22-16-23/h2-3,5-9,12,16H,4,10-11,13-15H2,1H3
• InChIKey: FGCFEUWPPVBPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): 1.7399399
• LogD (pH = 7.4): 2.329347
• Log P: 2.392786
• 摩尔折射率: 106.1175 cm^3
• 极化性: 39.184235 Å^3
• 极化表面积: 54.51 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: 1.76
• LOG S: -3.36
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4