methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 786588
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1c(cncc1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1ccncc1C
• InChI: InChI=1S/C18H16N2O3/c1-12-10-19-7-5-15(12)11-20-8-6-13-3-4-14(18(22)23-2)9-16(13)17(20)21/h3-10H,11H2,1-2H3
• InChIKey: VYQHGQQKMQEHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(3-methylpyridin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2962337
• LogD (pH = 7.4): 2.5662549
• Log P: 2.5716047
• 摩尔折射率: 87.8547 cm^3
• 极化性: 32.66473 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.33
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4