{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine

• ChemBase编号: 477948
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(nc2n(c1CNCCCOc1cnccc1)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCOc1cccnc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C22H29N5O2S/c28-21(26-11-4-2-1-3-5-12-26)20-19(27-13-15-30-22(27)25-20)17-24-10-7-14-29-18-8-6-9-23-16-18/h6,8-9,13,15-16,24H,1-5,7,10-12,14,17H2
• InChIKey: WUUFPJKACWKQIF-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}[3-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-(3-pyridinyloxy)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5592848
• LogD (pH = 7.4): 1.2259498
• Log P: 2.1812837
• 摩尔折射率: 129.7424 cm^3
• 极化性: 45.25532 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.01
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8