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

• ChemBase编号: 433877
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-10-16(23-11(2)19-10)17(20)18-8-12-7-13-5-4-6-14(21-3)15(13)22-9-12/h4-6,12H,7-9H2,1-3H3,(H,18,20)
• InChIKey: CULAACLXSJHFAI-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7239236
• LogD (pH = 7.4): 1.7240164
• Log P: 1.7240177
• 摩尔折射率: 88.993 cm^3
• 极化性: 33.936005 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