N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 473343
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: S1C(C(=O)NCCc2nc[nH]c2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H15N3OS/c18-14(16-6-5-11-8-15-9-17-11)13-7-10-3-1-2-4-12(10)19-13/h1-4,8-9,13H,5-7H2,(H,15,17)(H,16,18)
• InChIKey: SEKVMIMFDUXPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098249
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.57207835
• LogD (pH = 7.4): 1.3091514
• Log P: 1.3611783
• 摩尔折射率: 76.5675 cm^3
• 极化性: 29.465946 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.96
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4