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

• ChemBase编号: 774871
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(c(n2c(n1)scc2)CN(CC1OCCC1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)CC1CCCO1
• InChI: InChI=1S/C23H30N4O2S/c1-3-26(16-19-10-7-14-29-19)17-20-21(24-23-27(20)13-15-30-23)22(28)25(2)12-11-18-8-5-4-6-9-18/h4-6,8-9,13,15,19H,3,7,10-12,14,16-17H2,1-2H3
• InChIKey: RYKBWHBDICZHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[ethyl(tetrahydro-2-furanylmethyl)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): 1.1266514
• LogD (pH = 7.4): 2.7677352
• Log P: 3.1270227
• 摩尔折射率: 132.8033 cm^3
• 极化性: 46.153652 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8