N-[3-({[(2S)-2-hydroxy-2-phenylethyl]carbamoyl}amino)-2-methylphenyl]cyclopentanecarboxamide

• ChemBase编号: 463261
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(c(NC(=O)NC[C@H](c2ccccc2)O)ccc1)C)C1CCCC1
• Canonical SMILES: O[C@@H](c1ccccc1)CNC(=O)Nc1cccc(c1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-15-18(24-21(27)17-10-5-6-11-17)12-7-13-19(15)25-22(28)23-14-20(26)16-8-3-2-4-9-16/h2-4,7-9,12-13,17,20,26H,5-6,10-11,14H2,1H3,(H,24,27)(H2,23,25,28)/t20-/m1/s1
• InChIKey: RWABSIKRQASBOU-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(2S)-2-hydroxy-2-phenylethyl]carbamoyl}amino)-2-methylphenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[(2S)-2-hydroxy-2-phenylethyl]carbamoyl}amino)-2-methylphenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[(2S)-2-hydroxy-2-phenylethyl]amino}carbonyl)amino]-2-methylphenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.284298
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.6152902
• LogD (pH = 7.4): 3.6152897
• Log P: 3.6152902
• 摩尔折射率: 111.5749 cm^3
• 极化性: 41.67574 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.84
• LOG S: -5.26
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6