(2R)-2-amino-3-(furan-2-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 483613
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(noc1CN(C(=O)[C@@H](Cc1occc1)N)C)c1ccccc1
• Canonical SMILES: O=C([C@@H](Cc1ccco1)N)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3/c1-21(17(22)14(18)10-13-8-5-9-23-13)11-15-19-16(20-24-15)12-6-3-2-4-7-12/h2-9,14H,10-11,18H2,1H3/t14-/m1/s1
• InChIKey: ODAWGAWSHWIRFI-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(furan-2-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: (2R)-2-amino-3-(furan-2-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-(2-furyl)-N~1~-methyl-N~1~-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-D-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5154379
• LogD (pH = 7.4): 1.1794997
• Log P: 1.6801307
• 摩尔折射率: 99.2 cm^3
• 极化性: 34.125797 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.65
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6