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

• ChemBase编号: 609034
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-6-3-4-7-15(13)20-8-5-9-21(11-10-20)16(22)14-12-19(2)17(23)18-14/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,18,23)
• InChIKey: ZPGXNKIMCXUGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65072703
• LogD (pH = 7.4): 0.775787
• Log P: 0.77763945
• 摩尔折射率: 89.7644 cm^3
• 极化性: 33.7567 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.58
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2