N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 515998
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN(C(=O)CN(Cc1ncccc1)C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)N(Cc1onc(n1)c1ccccc1)C)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-23(12-16-10-6-7-11-20-16)14-18(25)24(2)13-17-21-19(22-26-17)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
• InChIKey: MDILJNNGFNNUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N~2~-(2-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5533848
• LogD (pH = 7.4): 2.0882936
• Log P: 2.1019676
• 摩尔折射率: 109.5886 cm^3
• 极化性: 38.18967 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.46
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7