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

• ChemBase编号: 577664
• 分子式: C28H26N4O4S
• 平均质量: 514.59544
• 单一同位素质量: 514.16747633
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2occc2)C)CCC1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C28H26N4O4S/c1-17-29-22-14-19(10-11-24(22)37-17)32-27(34)21-8-3-9-23(25(21)28(32)35)31-12-4-6-18(15-31)26(33)30(2)16-20-7-5-13-36-20/h3,5,7-11,13-14,18H,4,6,12,15-16H2,1-2H3
• InChIKey: NKZCOUAPWAWELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 140.7761 cm^3
• 极化性: 53.964703 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6000981
• LogD (pH = 7.4): 3.600534
• Log P: 3.6005394

Provided by Chembridge

• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -6.17