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

• ChemBase编号: 487552
• 分子式: C33H30N4O5S
• 平均质量: 594.6801
• 单一同位素质量: 594.19369108
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc(cs2)c2ccccc2)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C33H30N4O5S/c38-31(34-16-29-35-25(20-43-29)21-8-2-1-3-9-21)22-10-7-15-36(17-22)26-12-6-11-24-30(26)33(40)37(32(24)39)18-23-19-41-27-13-4-5-14-28(27)42-23/h1-6,8-9,11-14,20,22-23H,7,10,15-19H2,(H,34,38)
• InChIKey: SFKOKJKHLYLBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.534966
• LogD (pH = 7.4): 4.535022
• Log P: 4.535023
• 摩尔折射率: 162.2157 cm^3
• 极化性: 62.709 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.78
• LOG S: -8.29
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7