N-[(5-chlorothiophen-2-yl)methyl]-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 452792
• 分子式: C17H19ClN2OS
• 平均质量: 334.86356
• 单一同位素质量: 334.09066192
• SMILES: C1(C(=O)NCc2sc(cc2)Cl)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: Clc1ccc(s1)CNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C17H19ClN2OS/c1-20(2)17(9-12-5-3-4-6-13(12)10-17)16(21)19-11-14-7-8-15(18)22-14/h3-8H,9-11H2,1-2H3,(H,19,21)
• InChIKey: OEZBPGMTYRDCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-(dimethylamino)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-(dimethylamino)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.196484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5790249
• LogD (pH = 7.4): 3.3042672
• Log P: 3.8332183
• 摩尔折射率: 90.646 cm^3
• 极化性: 35.390175 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3