N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 835491
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C28H33N3O5/c1-3-4-14-29(2)26(32)19-9-8-15-30(16-19)22-11-7-10-21-25(22)28(34)31(27(21)33)17-20-18-35-23-12-5-6-13-24(23)36-20/h5-7,10-13,19-20H,3-4,8-9,14-18H2,1-2H3
• InChIKey: KGIJAWCXTDWBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5930512
• LogD (pH = 7.4): 3.5930896
• Log P: 3.59309
• 摩尔折射率: 137.0738 cm^3
• 极化性: 51.77404 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.59
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5