1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-phenyl-1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 526638
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(Nc1snnc1c1ccccc1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H21N5O2S/c25-19(21-18-17(22-23-27-18)14-5-2-1-3-6-14)20-15-8-10-24(11-9-15)13-16-7-4-12-26-16/h1-7,12,15H,8-11,13H2,(H2,20,21,25)
• InChIKey: UTIVOSVTYZZMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-phenyl-1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-phenyl-1,2,3-thiadiazol-5-yl)urea
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-N'-(4-phenyl-1,2,3-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 9.513333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2847494
• LogD (pH = 7.4): 2.0389664
• Log P: 2.5512
• 摩尔折射率: 105.1711 cm^3
• 极化性: 40.698647 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5