2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 397459
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1c(c(OCC(=O)NCC2Cc3c(OC2)cc(cc3)OC)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C21H26N2O4/c1-4-18-19(8-5-14(2)23-18)27-13-21(24)22-11-15-9-16-6-7-17(25-3)10-20(16)26-12-15/h5-8,10,15H,4,9,11-13H2,1-3H3,(H,22,24)
• InChIKey: SREOQNMADSFLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.802754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4717183
• LogD (pH = 7.4): 2.0693045
• Log P: 2.0866835
• 摩尔折射率: 101.9129 cm^3
• 极化性: 39.80066 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.93
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7