1-(2-fluorophenyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 782995
• 分子式: C20H24FNO2S
• 平均质量: 361.4734632
• 单一同位素质量: 361.15117823
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)C(CO)CC)(CC1)c1c(F)cccc1
• Canonical SMILES: CCC(N(C(=O)C1(CC1)c1ccccc1F)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C20H24FNO2S/c1-3-15(13-23)22(12-16-9-8-14(2)25-16)19(24)20(10-11-20)17-6-4-5-7-18(17)21/h4-9,15,23H,3,10-13H2,1-2H3
• InChIKey: QFIXJPMNCZERHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5615907
• LogD (pH = 7.4): 4.561591
• Log P: 4.561591
• 摩尔折射率: 98.2648 cm^3
• 极化性: 37.676094 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.11
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7