N-methyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 840296
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1nocc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H25N5O2S/c1-16(18-10-13-29-24-18)26(3)15-19-20(23-22-27(19)12-14-30-22)21(28)25(2)11-9-17-7-5-4-6-8-17/h4-8,10,12-14,16H,9,11,15H2,1-3H3
• InChIKey: NRMMHVCNHJVBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.62351
• LogD (pH = 7.4): 3.08043
• Log P: 3.0908804
• 摩尔折射率: 129.8263 cm^3
• 极化性: 44.41171 Å^3
• 极化表面积: 66.88 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: 0
• Log P: 1.75
• LOG S: -2.53
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 8