N-methyl-5-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 518511
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCCC1c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C20H23N3O2S/c1-3-12-22-15-8-5-4-7-14(15)20(25)23-13-6-9-16(23)17-10-11-18(26-17)19(24)21-2/h3-5,7-8,10-11,16,22H,1,6,9,12-13H2,2H3,(H,21,24)
• InChIKey: HDLRWAVQMGXGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-{1-[2-(prop-2-en-1-ylamino)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[2-(allylamino)benzoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4344091
• LogD (pH = 7.4): 3.4349341
• Log P: 3.434941
• 摩尔折射率: 106.7592 cm^3
• 极化性: 39.16561 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6