2-(2-methyl-1,3-benzothiazol-5-yl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 839492
• 分子式: C26H26N4O3S2
• 平均质量: 506.63964
• 单一同位素质量: 506.14463271
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C26H26N4O3S2/c1-16-27-20-14-18(7-8-22(20)35-16)30-25(32)19-5-2-6-21(23(19)26(30)33)29-9-3-4-17(15-29)24(31)28-10-12-34-13-11-28/h2,5-8,14,17H,3-4,9-13,15H2,1H3
• InChIKey: CYOVOJZYIQKPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-benzothiazol-5-yl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-methyl-1,3-benzothiazol-5-yl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-methyl-1,3-benzothiazol-5-yl)-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.176537
• LogD (pH = 7.4): 3.1769729
• Log P: 3.1769786
• 摩尔折射率: 139.1327 cm^3
• 极化性: 53.520123 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -6.96
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3