N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-4-methyl-N-(propan-2-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 735873
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C(C)C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H24N2O4/c1-5-17-20-13(4)18(25-17)19(22)21(12(2)3)10-14-11-23-15-8-6-7-9-16(15)24-14/h6-9,12,14H,5,10-11H2,1-4H3
• InChIKey: VWIJYCGQVOZBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-4-methyl-N-(propan-2-yl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-N-isopropyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-N-isopropyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2361042
• LogD (pH = 7.4): 2.236105
• Log P: 2.236105
• 摩尔折射率: 93.0598 cm^3
• 极化性: 35.819702 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.05
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5