N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 630003
• 分子式: C19H21FN2OS
• 平均质量: 344.4462432
• 单一同位素质量: 344.13586252
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(s1)C1CCCN1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2OS/c1-2-12-22(13-14-5-7-15(20)8-6-14)19(23)18-10-9-17(24-18)16-4-3-11-21-16/h2,5-10,16,21H,1,3-4,11-13H2
• InChIKey: SKCYZQPHVDCFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.7758412
• LogD (pH = 7.4): 1.9195532
• Log P: 3.9388974
• 摩尔折射率: 96.0547 cm^3
• 极化性: 36.36523 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1