N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]butanediamide

• ChemBase编号: 367027
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N(Cc1c(ccs1)C)(C1CC1)C(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C20H23FN2O2S/c1-13-3-6-16(21)17(11-13)22-19(24)7-8-20(25)23(15-4-5-15)12-18-14(2)9-10-26-18/h3,6,9-11,15H,4-5,7-8,12H2,1-2H3,(H,22,24)
• InChIKey: RCZWPJQLILLXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]butanediamide
• IUPAC传统名: N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]succinamide
• 别名: N-cyclopropyl-N'-(2-fluoro-5-methylphenyl)-N-[(3-methyl-2-thienyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.948692
• LogD (pH = 7.4): 3.9486809
• Log P: 3.948692
• 摩尔折射率: 102.4424 cm^3
• 极化性: 38.19773 Å^3
• 极化表面积: 49.41 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: 3.35
• LOG S: -4.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7