1-[5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 390410
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(C3CCCC3)CCC2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-7-8-17(15-19(16)25-12-9-22-21(25)27)20(26)24-11-4-10-23(13-14-24)18-5-2-3-6-18/h7-8,15,18H,2-6,9-14H2,1H3,(H,22,27)
• InChIKey: QTFSUQNAKQJFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-{5-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-2-methylphenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2531822
• LogD (pH = 7.4): 0.40272766
• Log P: 1.8668228
• 摩尔折射率: 106.883 cm^3
• 极化性: 40.53798 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.8
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3