N-(cyclopent-3-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 788435
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: s1c(C(=O)NC2CC=CC2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NC1CC=CC1
• InChI: InChI=1S/C14H18N2OS/c17-14(16-10-4-1-2-5-10)13-8-7-12(18-13)11-6-3-9-15-11/h1-2,7-8,10-11,15H,3-6,9H2,(H,16,17)
• InChIKey: CKESQJOZDIRYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-3-cyclopenten-1-yl-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.057075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0545231
• LogD (pH = 7.4): 0.084350206
• Log P: 2.1095765
• 摩尔折射率: 74.6961 cm^3
• 极化性: 28.230558 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.38
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3