N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 402386
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H20N2O2S/c1-2-4-16-19-14(11-22-16)17(20)18-10-12-6-7-15-13(9-12)5-3-8-21-15/h6-7,9,11H,2-5,8,10H2,1H3,(H,18,20)
• InChIKey: BCMRTKQYSZAOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.605783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4116313
• LogD (pH = 7.4): 3.4116335
• Log P: 3.4116335
• 摩尔折射率: 87.5245 cm^3
• 极化性: 33.232548 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.52
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5