N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 608272
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1onc(c1)C(C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)17-12-18(24-20-17)19(23)22(11-10-21(4)5)13-16-9-7-6-8-15(16)3/h6-9,12,14H,10-11,13H2,1-5H3
• InChIKey: RQQFSFGPGGXAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-isopropyl-N-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-isopropyl-N-(2-methylbenzyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33337796
• LogD (pH = 7.4): 2.0888476
• Log P: 3.187216
• 摩尔折射率: 97.7151 cm^3
• 极化性: 36.68576 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7