N-[(3-fluorophenyl)methyl]-2-methanesulfonamido-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 499924
• 分子式: C19H23FN2O4S
• 平均质量: 394.4603232
• 单一同位素质量: 394.13625645
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1cc(F)ccc1)Cc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(NS(=O)(=O)C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O4S/c1-14(21-27(3,24)25)19(23)22(13-16-5-4-6-17(20)11-16)12-15-7-9-18(26-2)10-8-15/h4-11,14,21H,12-13H2,1-3H3
• InChIKey: LXEQTXJOYXIFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-methanesulfonamido-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-methanesulfonamido-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-2-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 10.127468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8095515
• LogD (pH = 7.4): 1.8088406
• Log P: 1.8095605
• 摩尔折射率: 101.0625 cm^3
• 极化性: 39.71335 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.33
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7