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

• ChemBase编号: 679473
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(c(n2c(n1)scc2)CN(CCC1CCOCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)CCC1CCOCC1
• InChI: InChI=1S/C24H32N4O2S/c1-26(12-8-20-10-15-30-16-11-20)18-21-22(25-24-28(21)14-17-31-24)23(29)27(2)13-9-19-6-4-3-5-7-19/h3-7,14,17,20H,8-13,15-16,18H2,1-2H3
• InChIKey: SJMMOKBUJMZLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({methyl[2-(tetrahydro-2H-pyran-4-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: 0
• LogD (pH = 5.5): 0.6088401
• LogD (pH = 7.4): 2.3790224
• Log P: 3.1400275
• 摩尔折射率: 137.7715 cm^3
• 极化性: 47.99347 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: 2.48
• LOG S: -3.12
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9