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

• ChemBase编号: 738001
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(nc2n(c1CNCc1oc(cc1)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cc1ccc(o1)CNCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2S/c1-16-8-9-18(28-16)14-23-15-19-20(24-22-26(19)12-13-29-22)21(27)25(2)11-10-17-6-4-3-5-7-17/h3-9,12-13,23H,10-11,14-15H2,1-2H3
• InChIKey: DPACQDWFZBUUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({[(5-methyl-2-furyl)methyl]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6611776
• LogD (pH = 7.4): 2.8607297
• Log P: 2.952859
• 摩尔折射率: 126.6585 cm^3
• 极化性: 43.365833 Å^3
• 极化表面积: 62.78 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.53
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 8