(2S,3R)-2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}amino)-3-hydroxybutanamide

• ChemBase编号: 549849
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: [C@@H](NCC(=O)Nc1cc(cc(c1)OC)OC)(C(=O)N)[C@H](O)C
• Canonical SMILES: COc1cc(NC(=O)CN[C@H](C(=O)N)[C@H](O)C)cc(c1)OC
• InChI: InChI=1S/C14H21N3O5/c1-8(18)13(14(15)20)16-7-12(19)17-9-4-10(21-2)6-11(5-9)22-3/h4-6,8,13,16,18H,7H2,1-3H3,(H2,15,20)(H,17,19)/t8-,13+/m1/s1
• InChIKey: QNHPXGANJBGDLT-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}amino)-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}amino)-3-hydroxybutanamide
• 别名: (2S,3R)-2-({2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl}amino)-3-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 12.830314
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.210613
• LogD (pH = 7.4): -1.0657012
• Log P: -0.9864658
• 摩尔折射率: 80.3449 cm^3
• 极化性: 31.044064 Å^3
• 极化表面积: 122.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.72
• LOG S: -2.16
• 极化表面积: 122.91 Å^2
• 可自由旋转的化学键: 8