1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 552447
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C15H24N4O/c20-15-5-7-19(8-6-16-15)11-13-10-17-14(18-13)9-12-3-1-2-4-12/h10,12H,1-9,11H2,(H,16,20)(H,17,18)
• InChIKey: ZTIFLAWXAZLMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.214904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.72817445
• LogD (pH = 7.4): 0.6223526
• Log P: 0.8184488
• 摩尔折射率: 78.1842 cm^3
• 极化性: 30.439074 Å^3
• 极化表面积: 61.02 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: 2
• Log P: -0.46
• LOG S: -2.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4