N-cyclopentyl-4-[2-(2-methoxyethyl)morpholin-4-yl]-4-oxobutanamide

• ChemBase编号: 476550
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H28N2O4/c1-21-10-8-14-12-18(9-11-22-14)16(20)7-6-15(19)17-13-4-2-3-5-13/h13-14H,2-12H2,1H3,(H,17,19)
• InChIKey: PQYVRLQOTZXQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[2-(2-methoxyethyl)morpholin-4-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[2-(2-methoxyethyl)morpholin-4-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[2-(2-methoxyethyl)morpholin-4-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.628241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13238741
• LogD (pH = 7.4): -0.13238728
• Log P: -0.13238728
• 摩尔折射率: 82.9383 cm^3
• 极化性: 32.588955 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7