1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 419267
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC(=C)C)CC)CCC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1ccc(c(c1)OC)OC)CC(=C)C
• InChI: InChI=1S/C30H37N3O5/c1-6-31(18-20(2)3)28(34)22-9-8-15-32(19-22)24-11-7-10-23-27(24)30(36)33(29(23)35)16-14-21-12-13-25(37-4)26(17-21)38-5/h7,10-13,17,22H,2,6,8-9,14-16,18-19H2,1,3-5H3
• InChIKey: DRSUOFHOLJZVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-ethyl-N-(2-methyl-2-propen-1-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9237413
• LogD (pH = 7.4): 3.923781
• Log P: 3.9237814
• 摩尔折射率: 148.9709 cm^3
• 极化性: 55.926373 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.5
• LOG S: -4.67
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7