N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 696780
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(sc(nn1)N)C(NC(=O)c1oc2c(c1)cc(cc2)C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c1-11-7-8-14-13(9-11)10-15(25-14)17(24)21-16(12-5-3-2-4-6-12)18-22-23-19(20)26-18/h2-10,16H,1H3,(H2,20,23)(H,21,24)
• InChIKey: OHXVUKHCKDLZEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.83426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0045452
• LogD (pH = 7.4): 3.0045457
• Log P: 3.004547
• 摩尔折射率: 101.5953 cm^3
• 极化性: 38.383152 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4