N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 717461
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(s1)C1CCCN1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H22N2OS/c1-2-15-23(16-7-10-17-8-4-3-5-9-17)21(24)20-13-12-19(25-20)18-11-6-14-22-18/h2-5,8-9,12-13,18,22H,1,6,11,14-16H2
• InChIKey: KUAFMEFVQVKNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-allyl-N-(3-phenylprop-2-yn-1-yl)-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1072689
• LogD (pH = 7.4): 2.2522936
• Log P: 4.2700396
• 摩尔折射率: 101.4702 cm^3
• 极化性: 39.289757 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7