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

• ChemBase编号: 707162
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1cc3c(non3)cc1)C)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H16N4O3/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: OSLFEXWGQKGOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-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): 1.4922955
• LogD (pH = 7.4): 1.4922956
• Log P: 1.4922956
• 摩尔折射率: 91.4776 cm^3
• 极化性: 35.087788 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3