N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 742334
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCC(Cc2cscc2)CO)ccc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N3O2S/c22-11-14(8-13-4-7-24-12-13)10-21-18(23)16-3-1-2-15(9-16)17-19-5-6-20-17/h1-7,9,12,14,22H,8,10-11H2,(H,19,20)(H,21,23)
• InChIKey: IBQVMULHUGDMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.621293
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4974614
• LogD (pH = 7.4): 2.1333447
• Log P: 2.1618583
• 摩尔折射率: 105.4654 cm^3
• 极化性: 36.4683 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7