N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 666317
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCC1Oc2c(OC1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H26N2O3/c1-24(2)22(13-16-7-3-4-8-17(16)14-22)21(25)23-12-11-18-15-26-19-9-5-6-10-20(19)27-18/h3-10,18H,11-15H2,1-2H3,(H,23,25)
• InChIKey: BIOMCUFRFOTIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(dimethylamino)-1,3-dihydroindene-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(dimethylamino)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.249128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60573316
• LogD (pH = 7.4): 2.3311071
• Log P: 2.8604035
• 摩尔折射率: 104.7608 cm^3
• 极化性: 40.966446 Å^3
• 极化表面积: 50.8 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: 3.46
• LOG S: -3.64
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4