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

• ChemBase编号: 449320
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-23(21(25)19-10-9-18(27-19)17-8-5-13-26-17)15-20-22-11-12-24(20)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-15H2,1H3
• InChIKey: XAKICKUMMMPNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-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): 2.7734532
• LogD (pH = 7.4): 3.2700305
• Log P: 3.285219
• 摩尔折射率: 106.7858 cm^3
• 极化性: 40.607166 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: 2.34
• LOG S: -3.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6