1-(furan-2-carbonyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 503403
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(nc[nH]1)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H20N4O2/c1-12-13(17-11-16-12)10-18-5-3-6-19(8-7-18)15(20)14-4-2-9-21-14/h2,4,9,11H,3,5-8,10H2,1H3,(H,16,17)
• InChIKey: BCJOOQXAPBGGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(2-furoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.055662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5379144
• LogD (pH = 7.4): -0.22756836
• Log P: -0.10406141
• 摩尔折射率: 80.2726 cm^3
• 极化性: 30.073877 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.71
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3