N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxyethyl)-N-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 318020
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(CC1Oc3c(C1)cccc3)C)c2)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H22N2O5/c1-23(13-16-11-14-5-3-4-6-19(14)29-16)20(25)15-7-8-17-18(12-15)22(27)24(21(17)26)9-10-28-2/h3-8,12,16H,9-11,13H2,1-2H3
• InChIKey: FWXBJOSSQJTNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxyethyl)-N-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxyethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxyethyl)-N-methyl-1,3-dioxoisoindoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9118211
• LogD (pH = 7.4): 1.9118212
• Log P: 1.9118212
• 摩尔折射率: 107.6588 cm^3
• 极化性: 40.128056 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.05
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6