2-(dimethylamino)-N-[2-(pyridin-3-yloxy)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 843528
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(C(=O)NCC(Oc2cnccc2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H25N3O2/c1-15(25-18-9-6-10-21-14-18)13-22-19(24)20(23(2)3)11-16-7-4-5-8-17(16)12-20/h4-10,14-15H,11-13H2,1-3H3,(H,22,24)
• InChIKey: WDMZRRDOEMCLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(pyridin-3-yloxy)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(pyridin-3-yloxy)propyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(3-pyridinyloxy)propyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.111041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05365442
• LogD (pH = 7.4): 1.7385833
• Log P: 2.2687755
• 摩尔折射率: 97.9929 cm^3
• 极化性: 38.280205 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6