2-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide

• ChemBase编号: 677916
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(C(=O)Nc2cc(c(c(c2)OC)OC)OC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(NC(=O)N2CCC2c2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C19H21FN2O4/c1-24-16-10-14(11-17(25-2)18(16)26-3)21-19(23)22-9-8-15(22)12-4-6-13(20)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,21,23)
• InChIKey: GGRSFCZHEAEUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.11167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.667126
• LogD (pH = 7.4): 2.667125
• Log P: 2.667126
• 摩尔折射率: 96.1763 cm^3
• 极化性: 36.155903 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.28
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5