5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 501776
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(nc2n(c1CNCC1OCCOC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCC1COCCO1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O3S/c1-24(8-7-16-5-3-2-4-6-16)20(26)19-18(25-9-12-29-21(25)23-19)14-22-13-17-15-27-10-11-28-17/h2-6,9,12,17,22H,7-8,10-11,13-15H2,1H3
• InChIKey: GMTYWGSATNYVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(1,4-dioxan-2-ylmethyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60157704
• LogD (pH = 7.4): 1.1257668
• Log P: 1.7628689
• 摩尔折射率: 124.2935 cm^3
• 极化性: 43.187057 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 0.93
• LOG S: -2.87
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8