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

• ChemBase编号: 816658
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1nc(sc1CCNC(=O)CC1N(Cc2cocc2)CCOC1)C
• Canonical SMILES: O=C(CC1COCCN1Cc1cocc1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H22N4O3S/c1-12-18-19-16(24-12)2-4-17-15(21)8-14-11-23-7-5-20(14)9-13-3-6-22-10-13/h3,6,10,14H,2,4-5,7-9,11H2,1H3,(H,17,21)
• InChIKey: CZRAZMHEOHIQDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2010018
• LogD (pH = 7.4): -0.10783181
• Log P: -0.039352663
• 摩尔折射率: 91.7726 cm^3
• 极化性: 34.81582 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.59
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7