N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 526750
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3O3S/c1-22-14-3-2-11-6-12(10-23-15(11)7-14)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: UBDIGUUKRVMOHN-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}-7-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}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5727215
• 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: 35.579956 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: 0.6
• LOG S: -2.23
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4