ethyl 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]morpholin-3-yl}acetate

• ChemBase编号: 625719
• 分子式: C17H28N2O5
• 平均质量: 340.41462
• 单一同位素质量: 340.19982201
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H28N2O5/c1-2-24-17(22)11-14-12-23-10-9-19(14)16(21)8-7-15(20)18-13-5-3-4-6-13/h13-14H,2-12H2,1H3,(H,18,20)
• InChIKey: HWHRDVLJEQMNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[3-(cyclopentylcarbamoyl)propanoyl]morpholin-3-yl}acetate
• 别名: ethyl {4-[4-(cyclopentylamino)-4-oxobutanoyl]morpholin-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 15.382506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07232642
• LogD (pH = 7.4): 0.07232653
• Log P: 0.07232654
• 摩尔折射率: 87.3311 cm^3
• 极化性: 34.53956 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.13
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8