N-[5-({cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase编号: 396321
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C18H20FN3O2S/c1-11-7-8-25-17(11)10-22(14-4-5-14)18(24)21-13-3-6-15(19)16(9-13)20-12(2)23/h3,6-9,14H,4-5,10H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: TVPUITHPLDYBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC传统名: N-[5-({cyclopropyl[(3-methylthiophen-2-yl)methyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• 别名: N-{5-[({cyclopropyl[(3-methyl-2-thienyl)methyl]amino}carbonyl)amino]-2-fluorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.913603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3215153
• LogD (pH = 7.4): 3.321503
• Log P: 3.3215156
• 摩尔折射率: 98.2254 cm^3
• 极化性: 35.74905 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.57
• LOG S: -4.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5