2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 348329
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC1OCCOC1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC1COCCO1
• InChI: InChI=1S/C16H19NO5/c1-19-14-4-3-13-12(15(14)20-2)5-6-17(16(13)18)9-11-10-21-7-8-22-11/h3-6,11H,7-10H2,1-2H3
• InChIKey: GHJNHFAIQYNVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-(1,4-dioxan-2-ylmethyl)-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0268544
• LogD (pH = 7.4): 1.0268544
• Log P: 1.0268544
• 摩尔折射率: 81.0471 cm^3
• 极化性: 30.896128 Å^3
• 极化表面积: 57.23 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: 1.64
• LOG S: -2.83
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 4