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

• ChemBase编号: 676767
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C(=O)(c1cc2c(OCC2)cc1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H21NO4/c1-23-17-4-2-14-8-13(12-25-19(14)10-17)11-21-20(22)16-3-5-18-15(9-16)6-7-24-18/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,21,22)
• InChIKey: XEYJUJJBHAJPSK-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]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.099275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5605674
• LogD (pH = 7.4): 2.5605679
• Log P: 2.5605679
• 摩尔折射率: 94.7411 cm^3
• 极化性: 36.14078 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.38
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4