N-(dimethyl-1,2-oxazol-4-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 833069
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(NC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(onc1C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O4/c1-10-16(11(2)24-19-10)18-17(21)20-6-5-12-7-14(22-3)15(23-4)8-13(12)9-20/h7-8H,5-6,9H2,1-4H3,(H,18,21)
• InChIKey: ZNOAWOVKDICIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.699739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4692422
• LogD (pH = 7.4): 1.4690517
• Log P: 1.4692588
• 摩尔折射率: 91.4229 cm^3
• 极化性: 33.489883 Å^3
• 极化表面积: 76.83 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: 1.31
• LOG S: -2.73
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3