2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide

• ChemBase编号: 536141
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N(Cc1nc(on1)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-14(18(24)22(4)11-16-19-12(3)25-21-16)23-15-10-8-7-9-13(15)20-17(23)6-2/h7-10,14H,5-6,11H2,1-4H3
• InChIKey: SVRZPUGRDWVJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.294086
• LogD (pH = 7.4): 2.823355
• Log P: 2.8380527
• 摩尔折射率: 94.831 cm^3
• 极化性: 36.9673 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6