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

• ChemBase编号: 719356
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H18N4OS2/c1-8-2-3-10-9(6-8)7-11(20-10)13(19)16-5-4-12-17-18-14(15)21-12/h7-8H,2-6H2,1H3,(H2,15,18)(H,16,19)
• InChIKey: IAABPGZDSTZZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.497175
• LogD (pH = 7.4): 2.4971786
• Log P: 2.4971788
• 摩尔折射率: 87.0358 cm^3
• 极化性: 31.557299 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.95
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4