N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 562579
• 分子式: C27H32N2O7
• 平均质量: 496.55218
• 单一同位素质量: 496.22095137
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C(c1ccc2c(c1)OCCO2)C)C)c1cccc(c1)OC
• InChI: InChI=1S/C27H32N2O7/c1-18(19-8-9-22-23(14-19)36-13-12-35-22)28(2)24(30)16-27(20-6-5-7-21(15-20)34-4)17-25(31)29(26(27)32)10-11-33-3/h5-9,14-15,18H,10-13,16-17H2,1-4H3
• InChIKey: SHYKVXVHXXDFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.585173
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6772794
• LogD (pH = 7.4): 1.6772794
• Log P: 1.6772794
• 摩尔折射率: 131.7261 cm^3
• 极化性: 51.341026 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.6
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7