(2S,3R)-2-({[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}amino)-3-hydroxybutanamide

• ChemBase编号: 446606
• 分子式: C16H25ClN2O4
• 平均质量: 344.8337
• 单一同位素质量: 344.15028497
• SMILES: [C@@H](NCc1c(cc(c(c1)OCC)OC(C)C)Cl)(C(=O)N)[C@H](O)C
• Canonical SMILES: CCOc1cc(CN[C@H](C(=O)N)[C@H](O)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C16H25ClN2O4/c1-5-22-13-6-11(8-19-15(10(4)20)16(18)21)12(17)7-14(13)23-9(2)3/h6-7,9-10,15,19-20H,5,8H2,1-4H3,(H2,18,21)/t10-,15+/m1/s1
• InChIKey: LNVQWLWYMAJQGG-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-({[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}amino)-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl]amino}-3-hydroxybutanamide
• 别名: (2S,3R)-2-[(2-chloro-5-ethoxy-4-isopropoxybenzyl)amino]-3-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 14.352692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.063012525
• LogD (pH = 7.4): 1.4171219
• Log P: 1.5599577
• 摩尔折射率: 89.3164 cm^3
• 极化性: 35.35881 Å^3
• 极化表面积: 93.81 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: 5
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 9