N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 858676
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: C1(CC1)(C(=O)NCC(c1c(ccs1)C)N(C)C)c1ccc(cc1)F
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2OS/c1-13-8-11-24-17(13)16(22(2)3)12-21-18(23)19(9-10-19)14-4-6-15(20)7-5-14/h4-8,11,16H,9-10,12H2,1-3H3,(H,21,23)
• InChIKey: FJRXOSIMOOTGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.931268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3390037
• LogD (pH = 7.4): 3.1118925
• Log P: 4.0348916
• 摩尔折射率: 95.8072 cm^3
• 极化性: 36.72371 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6