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

• ChemBase编号: 604111
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C1(C(=O)NCCOc2cnccc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C17H18N2O3/c20-17(19-8-9-21-15-5-3-7-18-11-15)14-10-13-4-1-2-6-16(13)22-12-14/h1-7,11,14H,8-10,12H2,(H,19,20)
• InChIKey: UYNBYYZZYCIDJU-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-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3-pyridinyloxy)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.000401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4525119
• LogD (pH = 7.4): 1.5208308
• Log P: 1.5217943
• 摩尔折射率: 81.6319 cm^3
• 极化性: 31.908228 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: 2.35
• LOG S: -3.08
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5