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

• ChemBase编号: 864459
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)N2CCN(CCC2)CCCc2ccccc2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H26N4O2/c23-17(16-14-19-18(24)20-16)22-11-5-10-21(12-13-22)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20,24)
• InChIKey: JAKDXKBSGJJMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2602801
• LogD (pH = 7.4): -0.50741464
• Log P: 0.60712475
• 摩尔折射率: 93.2966 cm^3
• 极化性: 35.976303 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.11
• LOG S: -2.56
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5