3-({[(1R)-2-hydroxy-1-phenylethyl]carbamoyl}amino)-4-methyl-N-propylbenzamide

• ChemBase编号: 365122
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1cc(C(=O)NCCC)ccc1C)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)Nc1cc(ccc1C)C(=O)NCCC
• InChI: InChI=1S/C20H25N3O3/c1-3-11-21-19(25)16-10-9-14(2)17(12-16)22-20(26)23-18(13-24)15-7-5-4-6-8-15/h4-10,12,18,24H,3,11,13H2,1-2H3,(H,21,25)(H2,22,23,26)/t18-/m0/s1
• InChIKey: ZXWCYQTYZVWQOA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R)-2-hydroxy-1-phenylethyl]carbamoyl}amino)-4-methyl-N-propylbenzamide
• IUPAC传统名: 3-({[(1R)-2-hydroxy-1-phenylethyl]carbamoyl}amino)-4-methyl-N-propylbenzamide
• 别名: 3-[({[(1R)-2-hydroxy-1-phenylethyl]amino}carbonyl)amino]-4-methyl-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.3035345
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6622927
• LogD (pH = 7.4): 2.6622925
• Log P: 2.662293
• 摩尔折射率: 103.3584 cm^3
• 极化性: 38.51751 Å^3
• 极化表面积: 90.46 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: 3
• 质子供体: 4
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7