(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 740906
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc2c(non2)cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N6O2S/c1-24(12-14-5-6-15-16(11-14)23-28-22-15)13-17-18(21-20-26(17)9-10-29-20)19(27)25-7-3-2-4-8-25/h5-6,9-11H,2-4,7-8,12-13H2,1H3
• InChIKey: GYYRSBCTMYMBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72593427
• LogD (pH = 7.4): 2.1093025
• Log P: 2.2633533
• 摩尔折射率: 123.2638 cm^3
• 极化性: 42.594624 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.12
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 5