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

• ChemBase编号: 773275
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(c(nns1)C)CN(C(=O)c1c(cco1)C)C
• Canonical SMILES: CN(C(=O)c1occc1C)Cc1snnc1C
• InChI: InChI=1S/C11H13N3O2S/c1-7-4-5-16-10(7)11(15)14(3)6-9-8(2)12-13-17-9/h4-5H,6H2,1-3H3
• InChIKey: MSTAPXAUBLZDEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4219257
• LogD (pH = 7.4): 1.4219266
• Log P: 1.4219266
• 摩尔折射率: 65.6481 cm^3
• 极化性: 23.86745 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3