(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amine

• ChemBase编号: 793865
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c12nc(cn1ccs2)C(NCc1c(c(OC)ccc1)OCCn1cncc1)C
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C20H23N5O2S/c1-15(17-13-25-9-11-28-20(25)23-17)22-12-16-4-3-5-18(26-2)19(16)27-10-8-24-7-6-21-14-24/h3-7,9,11,13-15,22H,8,10,12H2,1-2H3
• InChIKey: BAQNFUWKPLBUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amine
• IUPAC传统名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amine
• 别名: N-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-1-imidazo[2,1-b][1,3]thiazol-6-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016848493
• LogD (pH = 7.4): 1.9920158
• Log P: 2.3178933
• 摩尔折射率: 120.2116 cm^3
• 极化性: 41.827717 Å^3
• 极化表面积: 65.61 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: 1
• Log P: 1.15
• LOG S: -2.07
• 极化表面积: 65.61 Å^2
• 可自由旋转的化学键: 9