methyl 2-(1,4-dioxan-2-ylmethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 352605
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)CC1OCCOC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC1COCCO1
• InChI: InChI=1S/C16H17NO5/c1-20-16(19)12-3-2-11-4-5-17(15(18)14(11)8-12)9-13-10-21-6-7-22-13/h2-5,8,13H,6-7,9-10H2,1H3
• InChIKey: SDCJXSMTXPFPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1,4-dioxan-2-ylmethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-(1,4-dioxan-2-ylmethyl)-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-(1,4-dioxan-2-ylmethyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3456739
• LogD (pH = 7.4): 1.3456739
• Log P: 1.3456739
• 摩尔折射率: 80.146 cm^3
• 极化性: 30.285858 Å^3
• 极化表面积: 65.07 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: 1.51
• LOG S: -2.7
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4