N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase编号: 665944
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: C(=O)(C(=O)c1cnccc1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C18H18N2O4/c1-23-15-5-4-13-7-12(11-24-16(13)8-15)9-20-18(22)17(21)14-3-2-6-19-10-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,20,22)
• InChIKey: LOOBUCQHUCWJSK-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-oxo-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-oxo-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.442829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3169278
• LogD (pH = 7.4): 1.3202903
• Log P: 1.3203369
• 摩尔折射率: 87.7529 cm^3
• 极化性: 33.814083 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.03
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5