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

• ChemBase编号: 861158
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(CC(=O)NC2CC=CC2)COCC1)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCCc1cccs1)NC1CC=CC1
• InChI: InChI=1S/C19H26N2O3S/c22-18(20-15-5-1-2-6-15)13-16-14-24-11-10-21(16)19(23)9-3-7-17-8-4-12-25-17/h1-2,4,8,12,15-16H,3,5-7,9-11,13-14H2,(H,20,22)
• InChIKey: IFYDBUDKJQXAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0191984
• LogD (pH = 7.4): 2.0191987
• Log P: 2.0191987
• 摩尔折射率: 99.0045 cm^3
• 极化性: 38.0369 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7