N-(2-hydroxyethyl)-5-[1-(piperidin-1-yl)ethyl]-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 831083
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(o1)C(N1CCCCC1)C)Cc1nccs1
• InChI: InChI=1S/C18H25N3O3S/c1-14(20-8-3-2-4-9-20)15-5-6-16(24-15)18(23)21(10-11-22)13-17-19-7-12-25-17/h5-7,12,14,22H,2-4,8-11,13H2,1H3
• InChIKey: NRNPOIOGNHGAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[1-(piperidin-1-yl)ethyl]-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[1-(piperidin-1-yl)ethyl]-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(1-piperidin-1-ylethyl)-N-(1,3-thiazol-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.572713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2710421
• LogD (pH = 7.4): 0.49644303
• Log P: 1.2261543
• 摩尔折射率: 97.742 cm^3
• 极化性: 37.278442 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.55
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7