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

• ChemBase编号: 331533
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(c(n2c(n1)scc2)CN(CC1Oc2c(C1)cccc2)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C24H30N4O2S/c1-26(16-19-15-18-9-5-6-10-21(18)30-19)17-20-22(25-24-28(20)13-14-31-24)23(29)27-11-7-3-2-4-8-12-27/h5-6,9-10,13-14,19H,2-4,7-8,11-12,15-17H2,1H3
• InChIKey: JIZGQVKWKWDRKN-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}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9757259
• LogD (pH = 7.4): 3.545334
• Log P: 3.8217
• 摩尔折射率: 135.3084 cm^3
• 极化性: 47.175373 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: 4.0
• LOG S: -4.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5