N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 525155
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H19N3O3S/c1-22-14-4-2-3-11-7-12(9-23-15(11)14)16(21)19-8-13-10-24-17-18-5-6-20(13)17/h2-4,10,12H,5-9H2,1H3,(H,19,21)
• InChIKey: IRRQBEJYWGKVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.98566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44933525
• LogD (pH = 7.4): 0.9875117
• Log P: 1.0014504
• 摩尔折射率: 94.0123 cm^3
• 极化性: 35.694374 Å^3
• 极化表面积: 63.16 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: 0.87
• LOG S: -2.46
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4