N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 763941
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c12C(OCCc1cccc2)CNC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c20-17(10-13-4-3-8-18-11-13)19-12-16-15-6-2-1-5-14(15)7-9-21-16/h1-6,8,11,16H,7,9-10,12H2,(H,19,20)
• InChIKey: NSHLAEZHFPXXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.3026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5061659
• LogD (pH = 7.4): 1.5860614
• Log P: 1.5872083
• 摩尔折射率: 80.5635 cm^3
• 极化性: 31.15627 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -0.76
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4