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

• ChemBase编号: 494259
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)c(nco1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ocnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-17(25-13-22-14)19(24)21-11-16-9-6-10-20-18(16)23(2)12-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,21,24)
• InChIKey: CRFHMYRXTPZNBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.02204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2860672
• LogD (pH = 7.4): 1.9509121
• Log P: 1.9746001
• 摩尔折射率: 97.0219 cm^3
• 极化性: 35.86555 Å^3
• 极化表面积: 71.26 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: 2.17
• LOG S: -4.13
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6