N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 685256
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)OCC)sc(cc1)C1OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1ccc(s1)C1CCCO1)C1CC1
• InChI: InChI=1S/C21H25NO3S/c1-2-24-17-9-5-15(6-10-17)14-22(16-7-8-16)21(23)20-12-11-19(26-20)18-4-3-13-25-18/h5-6,9-12,16,18H,2-4,7-8,13-14H2,1H3
• InChIKey: FZTIHUQBRYXLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.047075
• LogD (pH = 7.4): 4.047075
• Log P: 4.047075
• 摩尔折射率: 103.4177 cm^3
• 极化性: 39.750458 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7