3-(dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 572574
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCc1c(C)noc1C)CC1CCCO1
• InChI: InChI=1S/C21H28N2O4/c1-15-20(16(2)27-22-15)10-11-21(24)23(14-19-5-4-12-26-19)13-17-6-8-18(25-3)9-7-17/h6-9,19H,4-5,10-14H2,1-3H3
• InChIKey: CNVSTOILVXTRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-(4-methoxybenzyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.376786
• LogD (pH = 7.4): 2.3768394
• Log P: 2.37684
• 摩尔折射率: 104.0959 cm^3
• 极化性: 39.70375 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.63
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8