6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 353097
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(NC(=O)N2Cc3c(cc(cc3)OC)CC2)snc1C
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-15-13(21-17-9)16-14(19)18-6-5-10-7-12(20-2)4-3-11(10)8-18/h3-4,7H,5-6,8H2,1-2H3,(H,15,16,17,19)
• InChIKey: CLJDGBLEKUIVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.225699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.47275
• LogD (pH = 7.4): 2.472138
• Log P: 2.4727638
• 摩尔折射率: 82.8959 cm^3
• 极化性: 30.156212 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2