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

• ChemBase编号: 588554
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C15H19N3OS2/c1-3-13-17-18-14(21-13)8-16-15(19)12-7-10-6-9(2)4-5-11(10)20-12/h7,9H,3-6,8H2,1-2H3,(H,16,19)
• InChIKey: AWYYTVRHEUDWQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2284408
• LogD (pH = 7.4): 3.2284424
• Log P: 3.2284424
• 摩尔折射率: 87.2303 cm^3
• 极化性: 32.155632 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.36
• LOG S: -4.41
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4