N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 828315
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H20N4OS2/c1-9-4-5-11-10(7-9)8-12(21-11)14(20)17-6-2-3-13-18-19-15(16)22-13/h8-9H,2-7H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: MUXDASPCHQFGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.785836
• LogD (pH = 7.4): 2.7858398
• Log P: 2.78584
• 摩尔折射率: 91.7908 cm^3
• 极化性: 33.385475 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.24
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5