4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 784396
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2/c23-17(16-12-19-18(24)20-16)22-7-3-6-21(8-9-22)15-10-13-4-1-2-5-14(13)11-15/h1-2,4-5,15-16H,3,6-12H2,(H2,19,20,24)
• InChIKey: PKNBAHYGHYBYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• 别名: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.462752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6611612
• LogD (pH = 7.4): -0.92124856
• Log P: 0.26221165
• 摩尔折射率: 91.6754 cm^3
• 极化性: 35.172825 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2