N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 407596
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C26H27N5O2/c1-18-16-19(2)29-23(28-18)14-15-27-24(32)12-13-25-30-31-26(33-25)17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H,27,32)
• InChIKey: SSGGCDXEPJKGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.782399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.866869
• LogD (pH = 7.4): 2.867622
• Log P: 2.8676314
• 摩尔折射率: 128.0053 cm^3
• 极化性: 49.481785 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -7.22
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 9