N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 545623
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H26N2O5/c1-15-5-7-19(11-16(15)2)30-14-20-13-21(25-31-20)24(27)26(4)17(3)18-6-8-22-23(12-18)29-10-9-28-22/h5-8,11-13,17H,9-10,14H2,1-4H3
• InChIKey: ARZFSMSYAMSHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1894603
• LogD (pH = 7.4): 4.1894603
• Log P: 4.1894603
• 摩尔折射率: 117.0243 cm^3
• 极化性: 44.234337 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.06
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6