(1-benzothiophen-2-ylmethyl)({4-[2-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)methylamine

• ChemBase编号: 474661
• 分子式: C29H31N5O2S2
• 平均质量: 545.71874
• 单一同位素质量: 545.19191726
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C29H31N5O2S2/c1-31(20-25-18-23-4-2-3-5-27(23)38-25)19-22-6-8-24(9-7-22)36-16-14-32-10-12-33(13-11-32)28(35)26-21-34-15-17-37-29(34)30-26/h2-9,15,17-18,21H,10-14,16,19-20H2,1H3
• InChIKey: INOPCTJJBZMBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({4-[2-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({4-[2-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)methylamine
• 别名: (1-benzothien-2-ylmethyl)(4-{2-[4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.577081
• LogD (pH = 7.4): 3.1798964
• Log P: 4.6425967
• 摩尔折射率: 164.894 cm^3
• 极化性: 59.73313 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.78
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9