2-(dimethylamino)-N-{[3-(methylsulfanyl)phenyl]methyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 500635
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C1(C(=O)NCc2cc(SC)ccc2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H24N2OS/c1-22(2)20(12-16-8-4-5-9-17(16)13-20)19(23)21-14-15-7-6-10-18(11-15)24-3/h4-11H,12-14H2,1-3H3,(H,21,23)
• InChIKey: HQOVNOFPPLTXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[3-(methylsulfanyl)phenyl]methyl}-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[3-(methylthio)benzyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.331939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5243
• LogD (pH = 7.4): 3.2495592
• Log P: 3.7785134
• 摩尔折射率: 102.5503 cm^3
• 极化性: 39.724155 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3