N-[(2-phenoxypyridin-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 339024
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: c1(c(CNC(=O)C2c3c(CC2)cccc3)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H20N2O2/c25-21(20-13-12-16-7-4-5-11-19(16)20)24-15-17-8-6-14-23-22(17)26-18-9-2-1-3-10-18/h1-11,14,20H,12-13,15H2,(H,24,25)
• InChIKey: LSGGJIMKHNVMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(2-phenoxypyridin-3-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9938965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.221889
• LogD (pH = 7.4): 4.221954
• Log P: 4.221955
• 摩尔折射率: 100.908 cm^3
• 极化性: 39.045868 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5