1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 714019
• 分子式: C30H29N3O5
• 平均质量: 511.56836
• 单一同位素质量: 511.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2c(OC)cccc2)CCC1)c1cc2c(cc1)COC2
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C30H29N3O5/c1-37-26-10-3-2-6-19(26)15-31-28(34)20-7-5-13-32(16-20)25-9-4-8-24-27(25)30(36)33(29(24)35)23-12-11-21-17-38-18-22(21)14-23/h2-4,6,8-12,14,20H,5,7,13,15-18H2,1H3,(H,31,34)
• InChIKey: QOSJROAULOVEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxoisoindol-4-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.837832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5226424
• LogD (pH = 7.4): 3.5226586
• Log P: 3.5226588
• 摩尔折射率: 144.562 cm^3
• 极化性: 54.353016 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.83
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5