N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 740465
• 分子式: C30H29N3O5S
• 平均质量: 543.63336
• 单一同位素质量: 543.18279204
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2Oc3c(OC2)cccc3)CCC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H29N3O5S/c1-39-22-13-11-20(12-14-22)33-29(35)23-7-4-8-24(27(23)30(33)36)32-15-5-6-19(17-32)28(34)31-16-21-18-37-25-9-2-3-10-26(25)38-21/h2-4,7-14,19,21H,5-6,15-18H2,1H3,(H,31,34)
• InChIKey: IYIZTKRYKMGOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-{2-[4-(methylthio)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.79481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.331674
• LogD (pH = 7.4): 4.3316903
• Log P: 4.331691
• 摩尔折射率: 150.84 cm^3
• 极化性: 57.400093 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: 5.22
• LOG S: -7.17
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5