N-methyl-N-(2-phenylethyl)-5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 763800
• 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)CN1CC(OCCC)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCCOC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H32N4O2S/c1-3-15-30-20-10-7-12-27(17-20)18-21-22(25-24-28(21)14-16-31-24)23(29)26(2)13-11-19-8-5-4-6-9-19/h4-6,8-9,14,16,20H,3,7,10-13,15,17-18H2,1-2H3
• InChIKey: SECAFYFUNMBPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-5-[(3-propoxypiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(2-phenylethyl)-5-[(3-propoxy-1-piperidinyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 摩尔折射率: 137.3273 cm^3
• 极化性: 47.993465 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.052
• LogD (pH = 7.4): 3.4758701
• Log P: 3.6495452

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.83