N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 610678
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2sc(cc2)C)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)n1cnnc1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H18N4OS/c1-3-10-21(11-17-9-4-14(2)24-17)18(23)15-5-7-16(8-6-15)22-12-19-20-13-22/h3-9,12-13H,1,10-11H2,2H3
• InChIKey: RKQHKVIFOXUSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0882802
• LogD (pH = 7.4): 3.0884144
• Log P: 3.088416
• 摩尔折射率: 108.8159 cm^3
• 极化性: 36.49272 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6