N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 689875
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(nc(sc1)NC)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O2S/c1-15-14-17-11(8-20-14)13(18)16-10-6-9-4-2-3-5-12(9)19-7-10/h2-5,8,10H,6-7H2,1H3,(H,15,17)(H,16,18)
• InChIKey: FCCVHUGUADMHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.768958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9929307
• LogD (pH = 7.4): 1.9929385
• Log P: 1.9929386
• 摩尔折射率: 78.0686 cm^3
• 极化性: 29.031303 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.33
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3