6-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 841173
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: n1c(csc1CSC)CNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1COc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C17H20N2O3S2/c1-21-14-3-4-15-11(6-14)5-12(8-22-15)17(20)18-7-13-9-24-16(19-13)10-23-2/h3-4,6,9,12H,5,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: MGGNKAOTNLVJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.466312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1390731
• LogD (pH = 7.4): 2.139122
• Log P: 2.139123
• 摩尔折射率: 95.9195 cm^3
• 极化性: 37.351612 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6