2-(cyclopent-2-en-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

• ChemBase编号: 444746
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)CC1C=CCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)CC1C=CCC1
• InChI: InChI=1S/C17H28N2O2/c20-16(13-15-5-1-2-6-15)18-17(7-3-4-8-17)14-19-9-11-21-12-10-19/h1,5,15H,2-4,6-14H2,(H,18,20)
• InChIKey: XJYCJWRXJCSDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• 别名: 2-cyclopent-2-en-1-yl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.816672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15824978
• LogD (pH = 7.4): 1.5898564
• Log P: 1.7676158
• 摩尔折射率: 85.0519 cm^3
• 极化性: 33.038517 Å^3
• 极化表面积: 41.57 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: 1.49
• LOG S: -2.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5