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

• ChemBase编号: 513423
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCCn1cncc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)18(12-15-6-3-4-7-16(15)13-18)17(23)20-8-5-10-22-11-9-19-14-22/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: QRDVHIVTJPWHJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.465266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3947967
• LogD (pH = 7.4): 0.79474807
• Log P: 1.39271
• 摩尔折射率: 91.9847 cm^3
• 极化性: 35.314278 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6