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

• ChemBase编号: 759817
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H20N4O3S/c1-11-17-18-14(23-11)2-3-16-15(20)12-8-13(22-10-12)9-19-4-6-21-7-5-19/h8,10H,2-7,9H2,1H3,(H,16,20)
• InChIKey: YUSGHAQWWVQJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5676883
• LogD (pH = 7.4): -0.24274234
• Log P: -0.23653175
• 摩尔折射率: 88.4521 cm^3
• 极化性: 32.78556 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: -0.7
• LOG S: -2.37
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6