N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 647647
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: O1c2c(CC(C1)CNC(=O)c1cc3c(OCCO3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21NO5/c1-23-17-4-2-3-14-9-13(12-26-19(14)17)11-21-20(22)15-5-6-16-18(10-15)25-8-7-24-16/h2-6,10,13H,7-9,11-12H2,1H3,(H,21,22)
• InChIKey: GNQUCHIRVVYDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.695641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1914828
• LogD (pH = 7.4): 2.191483
• Log P: 2.1914833
• 摩尔折射率: 95.9257 cm^3
• 极化性: 36.91557 Å^3
• 极化表面积: 66.02 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: 2.66
• LOG S: -4.06
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4