(1S,2R)-N2-tert-butyl-N1-ethyl-N1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 863722
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1C)CN(C(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C18H30N4O3/c1-6-22(11-15-19-12(2)25-21-15)17(24)14-10-8-7-9-13(14)16(23)20-18(3,4)5/h13-14H,6-11H2,1-5H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: YOOUMXLBSLUYFT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-tert-butyl-N1-ethyl-N1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-tert-butyl-N1-ethyl-N1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-(tert-butyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0078335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.66436
• LogD (pH = 7.4): 1.6643608
• Log P: 1.6643609
• 摩尔折射率: 96.1546 cm^3
• 极化性: 36.55581 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6