N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 747871
• 分子式: C27H22N4O4S
• 平均质量: 498.55298
• 单一同位素质量: 498.1361762
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H22N4O4S/c32-26(23-16-30-10-11-36-27(30)29-23)31(15-21-5-1-2-9-28-21)14-19-4-3-6-22(12-19)33-17-20-7-8-24-25(13-20)35-18-34-24/h1-13,16H,14-15,17-18H2
• InChIKey: YOLMYSSKBBVTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9621847
• LogD (pH = 7.4): 3.979647
• Log P: 3.9798746
• 摩尔折射率: 145.401 cm^3
• 极化性: 51.37407 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.14
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8