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

• ChemBase编号: 336114
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1onc(c1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-13-10-14(25-20-13)11-21(2)12-15-16(19-18-23(15)8-9-26-18)17(24)22-6-4-3-5-7-22/h8-10H,3-7,11-12H2,1-2H3
• InChIKey: MRIHSWSTLCFPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49724922
• LogD (pH = 7.4): 1.2986281
• Log P: 1.3292474
• 摩尔折射率: 113.098 cm^3
• 极化性: 37.737034 Å^3
• 极化表面积: 66.88 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 5