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

• ChemBase编号: 821355
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(onc1c1ccccc1)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(c1onc(n1)c1ccccc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-23(20-21-19(22-25-20)17-8-4-2-5-9-17)14-16-12-13-24(15-16)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
• InChIKey: YFMUXDMWADYNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-amine
• IUPAC传统名: N-methyl-3-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-amine
• 别名: N-methyl-3-phenyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,2,4-oxadiazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.971365
• LogD (pH = 7.4): 5.12071
• Log P: 5.1229887
• 摩尔折射率: 112.0549 cm^3
• 极化性: 37.909714 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.67
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5