N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 858128
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c12nc(cn1ccs2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3O3S/c1-22-14-4-2-3-11-7-12(10-23-15(11)14)16(21)18-8-13-9-20-5-6-24-17(20)19-13/h2-6,9,12H,7-8,10H2,1H3,(H,18,21)
• InChIKey: LWIAVWWYOBCTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.50173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5537324
• LogD (pH = 7.4): 1.5635686
• Log P: 1.5636958
• 摩尔折射率: 101.2446 cm^3
• 极化性: 34.490925 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4