N-[2-(azepan-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 720841
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N(CCN1CCCCCC1)C(C)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C19H34N4O3/c1-4-9-23-18(25)16(20-19(23)26)14-17(24)22(15(2)3)13-12-21-10-7-5-6-8-11-21/h15-16H,4-14H2,1-3H3,(H,20,26)
• InChIKey: XOKNWJNIZRRHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-isopropylacetamide
• 别名: N-(2-azepan-1-ylethyl)-2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 11.8724165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9199795
• LogD (pH = 7.4): -0.35257122
• Log P: 1.3071101
• 摩尔折射率: 101.2898 cm^3
• 极化性: 39.439632 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8