N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 376133
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(nc(sc1C)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-10-15(19-11(2)23-10)17(20)18-8-12-7-13-5-4-6-14(21-3)16(13)22-9-12/h4-6,12H,7-9H2,1-3H3,(H,18,20)
• InChIKey: ANFKLDFPFXBFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.161486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4919045
• LogD (pH = 7.4): 2.491919
• Log P: 2.4919193
• 摩尔折射率: 89.3017 cm^3
• 极化性: 33.935307 Å^3
• 极化表面积: 60.45 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: 2.37
• LOG S: -3.65
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4