5-(morpholin-4-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}furan-3-carboxamide

• ChemBase编号: 856024
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(=O)NCc2c(nns2)C(C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11(2)15-14(24-19-18-15)8-17-16(21)12-7-13(23-10-12)9-20-3-5-22-6-4-20/h7,10-11H,3-6,8-9H2,1-2H3,(H,17,21)
• InChIKey: JKQOPEKLCPLTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.634731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3203013
• LogD (pH = 7.4): 1.6450424
• Log P: 1.6512476
• 摩尔折射率: 92.5288 cm^3
• 极化性: 34.62347 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6