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

• ChemBase编号: 554817
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C17H24N4O2S/c1-4-14-13(10-21-7-5-6-8-21)9-15(23-14)17(22)20(3)11-16-12(2)18-19-24-16/h9H,4-8,10-11H2,1-3H3
• InChIKey: MJMYBNMJHCGLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6027998
• LogD (pH = 7.4): 1.1701815
• Log P: 1.9777832
• 摩尔折射率: 96.3643 cm^3
• 极化性: 35.65143 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6