4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 720247
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: C(=O)(Nc1snnc1)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1cnns1
• InChI: InChI=1S/C14H19N5O3S/c20-6-3-11-9-19(14(21)16-13-8-15-17-23-13)5-4-18(11)10-12-2-1-7-22-12/h1-2,7-8,11,20H,3-6,9-10H2,(H,16,21)
• InChIKey: AJVKZXZDYJEFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-(1,2,3-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(2-furylmethyl)-3-(2-hydroxyethyl)-N-1,2,3-thiadiazol-5-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.478281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8492789
• LogD (pH = 7.4): 0.09188214
• Log P: 0.14096051
• 摩尔折射率: 86.7305 cm^3
• 极化性: 32.34516 Å^3
• 极化表面积: 94.73 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: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.59
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5