methyl 2-(oxan-2-ylmethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 650730
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)CC1OCCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC1CCCCO1
• InChI: InChI=1S/C17H19NO4/c1-21-17(20)13-6-5-12-7-8-18(16(19)15(12)10-13)11-14-4-2-3-9-22-14/h5-8,10,14H,2-4,9,11H2,1H3
• InChIKey: OZXNETJEQLZEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(oxan-2-ylmethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-(oxan-2-ylmethyl)-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-(tetrahydro-2H-pyran-2-ylmethyl)-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): 2.4145405
• LogD (pH = 7.4): 2.4145405
• Log P: 2.4145405
• 摩尔折射率: 83.2135 cm^3
• 极化性: 31.395702 Å^3
• 极化表面积: 55.84 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: 2.37
• LOG S: -3.42
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4