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

• ChemBase编号: 790668
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(n2c(n1)scc2)CN(CC1Oc2c(C1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-24(14-17-13-16-7-3-4-8-19(16)28-17)15-18-20(23-22-26(18)11-12-29-22)21(27)25-9-5-2-6-10-25/h3-4,7-8,11-12,17H,2,5-6,9-10,13-15H2,1H3
• InChIKey: DMQXDUVMZYCRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1-benzofuran-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0865886
• LogD (pH = 7.4): 2.6561968
• Log P: 2.9325626
• 摩尔折射率: 126.1064 cm^3
• 极化性: 43.498325 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5