N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 649056
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H23NO5/c1-12-19(20-16(23)4-3-5-17(20)27-12)21(24)22-10-13-8-14-6-7-15(25-2)9-18(14)26-11-13/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,24)
• InChIKey: IIUPSCRRTOTZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0901299
• LogD (pH = 7.4): 2.0901299
• Log P: 2.09013
• 摩尔折射率: 100.9316 cm^3
• 极化性: 37.952087 Å^3
• 极化表面积: 77.77 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4