N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 760866
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)N(C(C)C)Cc1nnc(o1)CC)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H31N3O3/c1-5-19(27-18-12-11-16-9-7-8-10-17(16)13-18)22(26)25(15(3)4)14-21-24-23-20(6-2)28-21/h11-13,15,19H,5-10,14H2,1-4H3
• InChIKey: OJNJXXGBYHUKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

理论计算性质

JChem

• Acid pKa: 16.776209
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.853571
• LogD (pH = 7.4): 3.8535712
• Log P: 3.8535712
• 摩尔折射率: 109.8217 cm^3
• 极化性: 41.738853 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.83
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8