N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 394839
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(nc(sc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H16N2O2S/c1-10-17-13(9-20-10)15(18)16-7-11-6-12-4-2-3-5-14(12)19-8-11/h2-5,9,11H,6-8H2,1H3,(H,16,18)
• InChIKey: PVACPEVVJIUIEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0037267
• LogD (pH = 7.4): 2.0037296
• Log P: 2.0037298
• 摩尔折射率: 77.7822 cm^3
• 极化性: 29.638256 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.09
• LOG S: -3.09
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3