N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 791316
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1cc3c(nsn3)cc1)C)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H16N4O2S/c1-22(10-11-6-7-14-15(8-11)21-25-20-14)18(24)16-9-12-4-2-3-5-13(12)17(23)19-16/h2-8,16H,9-10H2,1H3,(H,19,23)
• InChIKey: PMTIJZCOXOMHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2859018
• LogD (pH = 7.4): 2.285902
• Log P: 2.285902
• 摩尔折射率: 95.8832 cm^3
• 极化性: 36.90557 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3