N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 683839
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(scc1CC)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H20N2O3S/c1-3-13-10-23-15(19-13)8-18-17(20)12-7-11-5-4-6-14(21-2)16(11)22-9-12/h4-6,10,12H,3,7-9H2,1-2H3,(H,18,20)
• InChIKey: JERVUIWOURCGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.112948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.225959
• LogD (pH = 7.4): 2.2260818
• Log P: 2.2260842
• 摩尔折射率: 88.0662 cm^3
• 极化性: 34.20728 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5