5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 516384
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: c1(c(n2c(n1)scc2)CN1C(CC=C)(CC=C)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H32N4OS/c1-4-13-26(14-5-2)15-9-16-29(26)20-22-23(27-25-30(22)18-19-32-25)24(31)28(3)17-12-21-10-7-6-8-11-21/h4-8,10-11,18-19H,1-2,9,12-17,20H2,3H3
• InChIKey: JQLAYFLZPINBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.785068
• LogD (pH = 7.4): 3.5021439
• Log P: 4.780781
• 摩尔折射率: 144.7362 cm^3
• 极化性: 50.502716 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.95
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 10