2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

• ChemBase编号: 726265
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: s1c(nnc1N)SCC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C15H18N4O2S2/c1-15(2)6-10-5-9(3-4-11(10)21-15)7-17-12(20)8-22-14-19-18-13(16)23-14/h3-5H,6-8H2,1-2H3,(H2,16,18)(H,17,20)
• InChIKey: KNGVFBDJXXHKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.179509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8033063
• LogD (pH = 7.4): 1.8033079
• Log P: 1.803308
• 摩尔折射率: 94.1886 cm^3
• 极化性: 35.0691 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.97
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5