methyl 2-[2-(morpholin-4-yl)-2-oxoethyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 344522
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)CC(=O)N1CCOCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H18N2O5/c1-23-17(22)13-3-2-12-4-5-19(16(21)14(12)10-13)11-15(20)18-6-8-24-9-7-18/h2-5,10H,6-9,11H2,1H3
• InChIKey: IKIYISNKUCDQAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.248743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45127514
• LogD (pH = 7.4): 0.45127514
• Log P: 0.45127514
• 摩尔折射率: 87.1325 cm^3
• 极化性: 32.662292 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4