{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(5-phenyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 342322
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(nc2n(c1CNCc1noc(c1)c1ccccc1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCc1noc(c1)c1ccccc1)ccs2
• InChI: InChI=1S/C23H26N6O2S/c1-27-8-5-9-28(11-10-27)22(30)21-19(29-12-13-32-23(29)25-21)16-24-15-18-14-20(31-26-18)17-6-3-2-4-7-17/h2-4,6-7,12-14,24H,5,8-11,15-16H2,1H3
• InChIKey: NLJAIYGQVFDHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: ({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(5-phenyl-3-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5667503
• LogD (pH = 7.4): 1.0962155
• Log P: 1.6002396
• 摩尔折射率: 136.5993 cm^3
• 极化性: 48.396233 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.78
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 6