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

• ChemBase编号: 402564
• 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)Cc1nc2c(s1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(s1)cccc2)N1CCSCC1
• InChI: InChI=1S/C26H26N4O3S2/c31-24(28-11-13-34-14-12-28)17-5-4-10-29(15-17)20-8-3-6-18-23(20)26(33)30(25(18)32)16-22-27-19-7-1-2-9-21(19)35-22/h1-3,6-9,17H,4-5,10-16H2
• InChIKey: AFGGIHZAHNKJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-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): 3.1935072
• LogD (pH = 7.4): 3.1935937
• Log P: 3.193595
• 摩尔折射率: 138.854 cm^3
• 极化性: 53.23851 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.52
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4