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

• ChemBase编号: 725535
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: c1(nc2n(c1CNCCN1C(=O)OCC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1OCCN1CCNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O3S/c1-24(9-7-16-5-3-2-4-6-16)19(27)18-17(26-12-14-30-20(26)23-18)15-22-8-10-25-11-13-29-21(25)28/h2-6,12,14,22H,7-11,13,15H2,1H3
• InChIKey: RLQSBNBGWUVLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}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: 1
• LogD (pH = 5.5): -0.56171346
• LogD (pH = 7.4): 1.1418387
• Log P: 1.6618829
• 摩尔折射率: 126.4502 cm^3
• 极化性: 43.72356 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.15
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 9