N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(oxolan-2-yl)-N-propylthiophene-2-carboxamide

• ChemBase编号: 359709
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(s1)C1CCCO1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O2S/c1-3-9-20(12-16-18-8-10-19(16)2)17(21)15-7-6-14(23-15)13-5-4-11-22-13/h6-8,10,13H,3-5,9,11-12H2,1-2H3
• InChIKey: QOWJKPDMORTXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(oxolan-2-yl)-N-propylthiophene-2-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-5-(oxolan-2-yl)-N-propylthiophene-2-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.891502
• LogD (pH = 7.4): 2.4224162
• Log P: 2.4400764
• 摩尔折射率: 91.4458 cm^3
• 极化性: 34.71788 Å^3
• 极化表面积: 47.36 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: 1.57
• LOG S: -2.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6