N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 700785
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCC3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C17H27N3O2/c1-3-15-18-11(2)16(22-15)17(21)20-14-10-9-13(14)19-12-7-5-4-6-8-12/h12-14,19H,3-10H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: JFHDXJGIWICTSZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0390835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3911333
• LogD (pH = 7.4): -0.64373904
• Log P: 1.8246242
• 摩尔折射率: 84.8991 cm^3
• 极化性: 33.01497 Å^3
• 极化表面积: 67.16 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.4
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5