N-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-N-(1-methoxypropan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 594724
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(C(=O)N(Cc2cc(c(cc2)OC)OC)C(COC)C)onc(c1)CC
• Canonical SMILES: COCC(N(C(=O)c1onc(c1)CC)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H26N2O5/c1-6-15-10-18(26-20-15)19(22)21(13(2)12-23-3)11-14-7-8-16(24-4)17(9-14)25-5/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: YJLDHGRIHSDTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-N-(1-methoxypropan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-N-(1-methoxypropan-2-yl)-1,2-oxazole-5-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-3-ethyl-N-(2-methoxy-1-methylethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.16642
• LogD (pH = 7.4): 2.166421
• Log P: 2.166421
• 摩尔折射率: 98.469 cm^3
• 极化性: 37.33062 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9