N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 314244
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n12c(nc(c1)CCC(=O)NCC(Cc1sccc1)CO)cccc2
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-13-14(10-16-4-3-9-24-16)11-19-18(23)7-6-15-12-21-8-2-1-5-17(21)20-15/h1-5,8-9,12,14,22H,6-7,10-11,13H2,(H,19,23)
• InChIKey: JFLLJILMPMEDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.180299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73357224
• LogD (pH = 7.4): 1.445579
• Log P: 1.472951
• 摩尔折射率: 95.4541 cm^3
• 极化性: 36.25747 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.13
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8