1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 823664
• 分子式: C28H31N3O6
• 平均质量: 505.56224
• 单一同位素质量: 505.22128573
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC2OCCOC2)C)CCC1)c1cc2c(cc1)COC2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)COC2)N(CC1COCCO1)C
• InChI: InChI=1S/C28H31N3O6/c1-29(14-22-17-35-10-11-37-22)26(32)18-4-3-9-30(13-18)24-6-2-5-23-25(24)28(34)31(27(23)33)21-8-7-19-15-36-16-20(19)12-21/h2,5-8,12,18,22H,3-4,9-11,13-17H2,1H3
• InChIKey: WARIENQKJPVMLV-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-(1,4-dioxan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxoisoindol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-[2-(1,3-dihydro-2-benzofuran-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9738075
• LogD (pH = 7.4): 1.973824
• Log P: 1.9738241
• 摩尔折射率: 138.1711 cm^3
• 极化性: 52.147053 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.94
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5