N-(1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 655603
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c(n2c(n1)scc2)CN1CC(NC(=O)C)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H29N5O2S/c1-15(26)21-16-7-10-23(13-16)14-17-18(22-20-25(17)11-12-28-20)19(27)24-8-5-3-2-4-6-9-24/h11-12,16H,2-10,13-14H2,1H3,(H,21,26)
• InChIKey: FMUNPEQXAHMGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[6-(azocan-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.040932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.062459987
• LogD (pH = 7.4): 0.9872322
• Log P: 1.0480595
• 摩尔折射率: 121.7366 cm^3
• 极化性: 41.910084 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.39
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4