methyl 4-[benzyl(3-hydroxy-2-methylpropyl)carbamoyl]butanoate

• ChemBase编号: 442002
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N(C(=O)CCCC(=O)OC)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)CCCC(=O)OC)Cc1ccccc1)C
• InChI: InChI=1S/C17H25NO4/c1-14(13-19)11-18(12-15-7-4-3-5-8-15)16(20)9-6-10-17(21)22-2/h3-5,7-8,14,19H,6,9-13H2,1-2H3
• InChIKey: JKRYNRUMWDFDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[benzyl(3-hydroxy-2-methylpropyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[benzyl(3-hydroxy-2-methylpropyl)carbamoyl]butanoate
• 别名: methyl 5-[benzyl(3-hydroxy-2-methylpropyl)amino]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.439442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4060434
• LogD (pH = 7.4): 1.4060436
• Log P: 1.4060436
• 摩尔折射率: 84.7094 cm^3
• 极化性: 33.183052 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.38
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 10