1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 647295
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-21-15-17(20-19(21)25)18(24)23-12-6-11-22(13-14-23)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,20,25)
• InChIKey: RDQOFDATKUXEOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0366042
• LogD (pH = 7.4): -0.28373852
• Log P: 0.83080083
• 摩尔折射率: 98.1933 cm^3
• 极化性: 37.81602 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.35
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5