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

• ChemBase编号: 458178
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3O3S/c1-22-14-2-3-15-11(7-14)6-12(10-23-15)16(21)18-8-13-9-20-4-5-24-17(20)19-13/h2-3,7,9,12H,4-6,8,10H2,1H3,(H,18,21)
• InChIKey: LRUSSPKJLRUBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6880938
• LogD (pH = 7.4): 1.7295961
• Log P: 1.7301537
• 摩尔折射率: 92.1081 cm^3
• 极化性: 35.579063 Å^3
• 极化表面积: 65.38 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: 0.77
• LOG S: -2.38
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4