N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 752841
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C16H17N3O3S/c1-4-13-18-19-14(23-13)8-17-16(20)15-9(2)11-6-5-10(21-3)7-12(11)22-15/h5-7H,4,8H2,1-3H3,(H,17,20)
• InChIKey: GSFNLEONQSDADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.757895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8787212
• LogD (pH = 7.4): 1.878723
• Log P: 1.878723
• 摩尔折射率: 88.5945 cm^3
• 极化性: 33.806606 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5