N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 528754
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c(CNC(=O)C2c3c(CC2)cccc3)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C22H21N3O2/c1-15-8-10-18(14-24-15)27-22-17(6-4-12-23-22)13-25-21(26)20-11-9-16-5-2-3-7-19(16)20/h2-8,10,12,14,20H,9,11,13H2,1H3,(H,25,26)
• InChIKey: COHZKDRVNRYGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.806316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9986675
• LogD (pH = 7.4): 3.1336024
• Log P: 3.1356525
• 摩尔折射率: 103.3426 cm^3
• 极化性: 39.9022 Å^3
• 极化表面积: 64.11 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: 2.56
• LOG S: -4.01
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5