N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 759653
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C17H20N2O4S/c1-3-4-16-19-12(10-24-16)17(20)18-9-11-7-14-15(8-13(11)21-2)23-6-5-22-14/h7-8,10H,3-6,9H2,1-2H3,(H,18,20)
• InChIKey: HDJBPNSJXRLGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.535417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4403067
• LogD (pH = 7.4): 2.4403088
• Log P: 2.4403088
• 摩尔折射率: 90.5713 cm^3
• 极化性: 34.72138 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.79
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6