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

• ChemBase编号: 469927
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(C(C1CC1)C1CC1)C)c2)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C20H24N2O4/c1-21(17(12-3-4-12)13-5-6-13)18(23)14-7-8-15-16(11-14)20(25)22(19(15)24)9-10-26-2/h7-8,11-13,17H,3-6,9-10H2,1-2H3
• InChIKey: OZPADFAZWPEAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7890375
• LogD (pH = 7.4): 1.7890376
• Log P: 1.7890376
• 摩尔折射率: 97.681 cm^3
• 极化性: 36.498005 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7