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

• ChemBase编号: 532268
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C1(C(=O)NC(c2n(ccn2)C)C(C)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)C1(Cc2c(C1)cccc2)N(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)17(18-21-10-11-24(18)5)22-19(25)20(23(3)4)12-15-8-6-7-9-16(15)13-20/h6-11,14,17H,12-13H2,1-5H3,(H,22,25)
• InChIKey: YPLYBKLRHKBBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.928272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.024382627
• LogD (pH = 7.4): 2.241405
• Log P: 2.7849283
• 摩尔折射率: 100.4594 cm^3
• 极化性: 38.91762 Å^3
• 极化表面积: 50.16 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: 2.22
• LOG S: -3.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5