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

• ChemBase编号: 526444
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: c1(c(n2c(n1)scc2)CN(CC1OCCC1)CC1CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN(CC1CCCO1)CC1CCC1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C24H36N4O2S/c29-23(27-11-4-2-1-3-5-12-27)22-21(28-13-15-31-24(28)25-22)18-26(16-19-8-6-9-19)17-20-10-7-14-30-20/h13,15,19-20H,1-12,14,16-18H2
• InChIKey: KEDUBFGJGWGOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(cyclobutylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(cyclobutylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(cyclobutylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1552845
• LogD (pH = 7.4): 2.9276338
• Log P: 3.7217298
• 摩尔折射率: 136.5741 cm^3
• 极化性: 48.001587 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7