N-(3-{[(2-hydroxy-3-phenylpropyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 489836
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(NCC(Cc1ccccc1)O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCC(Cc1ccccc1)O
• InChI: InChI=1S/C20H24N2O4/c1-2-19(24)22-16-9-6-10-18(12-16)26-14-20(25)21-13-17(23)11-15-7-4-3-5-8-15/h3-10,12,17,23H,2,11,13-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: FUSQRRHFTSPIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-hydroxy-3-phenylpropyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(2-hydroxy-3-phenylpropyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[(2-hydroxy-3-phenylpropyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.718851
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0313368
• LogD (pH = 7.4): 2.0313368
• Log P: 2.031337
• 摩尔折射率: 100.1447 cm^3
• 极化性: 38.35853 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9