N-(furan-2-ylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 432614
• 分子式: C29H31N3O5
• 平均质量: 501.57354
• 单一同位素质量: 501.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2occc2)C)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C29H31N3O5/c1-30(19-23-10-6-16-37-23)27(33)21-8-5-14-31(18-21)25-12-4-11-24-26(25)29(35)32(28(24)34)15-13-20-7-3-9-22(17-20)36-2/h3-4,6-7,9-12,16-17,21H,5,8,13-15,18-19H2,1-2H3
• InChIKey: ZIDAEQSZAOJORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5347145
• LogD (pH = 7.4): 3.5347528
• Log P: 3.5347533
• 摩尔折射率: 141.3179 cm^3
• 极化性: 52.750786 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.41
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7