3-(2-fluorophenoxy)-N-[4-methyl-3-(2-methylpropanamido)phenyl]azetidine-1-carboxamide

• ChemBase编号: 609378
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)Nc2cc(NC(=O)C(C)C)c(cc2)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1C)NC(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-13(2)20(26)24-18-10-15(9-8-14(18)3)23-21(27)25-11-16(12-25)28-19-7-5-4-6-17(19)22/h4-10,13,16H,11-12H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: VHPHXEPKJAJBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxy)-N-[4-methyl-3-(2-methylpropanamido)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxy)-N-[4-methyl-3-(2-methylpropanamido)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-fluorophenoxy)-N-[3-(isobutyrylamino)-4-methylphenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.348288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9944103
• LogD (pH = 7.4): 3.9944098
• Log P: 3.9944103
• 摩尔折射率: 106.9665 cm^3
• 极化性: 39.58432 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5