(1S,3R)-3-amino-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 376213
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(cc(o1)CNC(=O)[C@@H]1C[C@H](N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H21N3O3/c1-22-14-4-2-3-11(8-14)16-9-15(23-20-16)10-19-17(21)12-5-6-13(18)7-12/h2-4,8-9,12-13H,5-7,10,18H2,1H3,(H,19,21)/t12-,13+/m0/s1
• InChIKey: FQQUXCWDMDDCNA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.588208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7713653
• LogD (pH = 7.4): -1.3670638
• Log P: 1.253145
• 摩尔折射率: 86.4503 cm^3
• 极化性: 34.67266 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.61
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5