N-{2-[(furan-2-ylmethyl)(prop-2-en-1-yl)carbamoyl]phenyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 437187
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(C(=O)N(Cc2occc2)CC=C)c(N(C(=O)c2sccc2)C)cccc1
• Canonical SMILES: C=CCN(C(=O)c1ccccc1N(C(=O)c1cccs1)C)Cc1ccco1
• InChI: InChI=1S/C21H20N2O3S/c1-3-12-23(15-16-8-6-13-26-16)20(24)17-9-4-5-10-18(17)22(2)21(25)19-11-7-14-27-19/h3-11,13-14H,1,12,15H2,2H3
• InChIKey: GUCMGDYKNUNQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(furan-2-ylmethyl)(prop-2-en-1-yl)carbamoyl]phenyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[(furan-2-ylmethyl)(prop-2-en-1-yl)carbamoyl]phenyl}-N-methylthiophene-2-carboxamide
• 别名: N-(2-{[allyl(2-furylmethyl)amino]carbonyl}phenyl)-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.65604
• LogD (pH = 7.4): 3.6560402
• Log P: 3.6560402
• 摩尔折射率: 106.6353 cm^3
• 极化性: 39.871014 Å^3
• 极化表面积: 53.76 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: 2.98
• LOG S: -4.51
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7