N,N-dimethyl-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

• ChemBase编号: 614974
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(oc(n1)C)c1cc(c2ccc(C(=O)N(C)C)cc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C18H17N3O2/c1-12-19-20-17(23-12)16-6-4-5-15(11-16)13-7-9-14(10-8-13)18(22)21(2)3/h4-11H,1-3H3
• InChIKey: CYIYOGORNORVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
• 别名: N,N-dimethyl-3'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.047738
• LogD (pH = 7.4): 2.0477383
• Log P: 2.0477383
• 摩尔折射率: 100.5339 cm^3
• 极化性: 34.949333 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3