N-[2-(pyridin-3-yloxy)ethyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 614780
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: O1C(C(=O)NCCOc2cnccc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C17H18N2O3/c20-17(19-10-11-21-14-5-3-9-18-12-14)16-8-7-13-4-1-2-6-15(13)22-16/h1-6,9,12,16H,7-8,10-11H2,(H,19,20)
• InChIKey: IFXCKTRFWQCVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)ethyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-[2-(3-pyridinyloxy)ethyl]-2-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.56315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7637995
• LogD (pH = 7.4): 1.8321184
• Log P: 1.833082
• 摩尔折射率: 81.3759 cm^3
• 极化性: 31.907742 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5