5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 588170
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(ncoc1CC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCc1ocnc1C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C17H20N2O4/c1-3-14-16(19-10-23-14)17(20)18-8-11-6-12-4-5-13(21-2)7-15(12)22-9-11/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,18,20)
• InChIKey: VRWQUIVDDFSXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.728176
• LogD (pH = 7.4): 1.728176
• Log P: 1.7281761
• 摩尔折射率: 84.9794 cm^3
• 极化性: 32.22364 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 1.89
• LOG S: -3.12
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5