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

• ChemBase编号: 822662
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCCOc1cnccc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCCOc1cccnc1)C
• InChI: InChI=1S/C20H25N3O2/c1-23(2)20(13-16-7-3-4-8-17(16)14-20)19(24)22-11-6-12-25-18-9-5-10-21-15-18/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,22,24)
• InChIKey: PGMKETWJCJNJKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.209164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4123681
• LogD (pH = 7.4): 1.3818914
• Log P: 1.9121602
• 摩尔折射率: 98.4395 cm^3
• 极化性: 38.28041 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6