N-(cyclopent-3-en-1-yl)-2-{4-[3-(3-methoxyphenyl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 341857
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C(CC(=O)NC2CC=CC2)COCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCOCC1CC(=O)NC1CC=CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-19-8-4-5-16(13-19)9-10-21(25)23-11-12-27-15-18(23)14-20(24)22-17-6-2-3-7-17/h2-5,8,13,17-18H,6-7,9-12,14-15H2,1H3,(H,22,24)
• InChIKey: ZRAHJZVJDHIZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-{4-[3-(3-methoxyphenyl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-{4-[3-(3-methoxyphenyl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-3-cyclopenten-1-yl-2-{4-[3-(3-methoxyphenyl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.488877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5040771
• LogD (pH = 7.4): 1.5040773
• Log P: 1.5040773
• 摩尔折射率: 103.8228 cm^3
• 极化性: 40.046043 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: 1.83
• LOG S: -3.48
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7