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

• ChemBase编号: 521274
• 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)N(Cc1c(nns1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H17N3O3S/c1-9-12-6-5-11(21-4)7-13(12)22-15(9)16(20)19(3)8-14-10(2)17-18-23-14/h5-7H,8H2,1-4H3
• InChIKey: DEVHDWVVPVHGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2831323
• LogD (pH = 7.4): 2.2831333
• Log P: 2.2831333
• 摩尔折射率: 88.439 cm^3
• 极化性: 33.817265 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.44
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4