N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 723062
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(N(Cc2ccccc2)C)nccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1(C)ON=C(C1)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-12-20(2,26-23-15)19(25)22-13-17-10-7-11-21-18(17)24(3)14-16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H,22,25)
• InChIKey: HBAIXGHUPNZNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.699562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2094038
• LogD (pH = 7.4): 2.8815012
• Log P: 2.9052763
• 摩尔折射率: 101.7116 cm^3
• 极化性: 38.629482 Å^3
• 极化表面积: 66.82 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 6