N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 480771
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(ncoc1C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C16H18N2O4/c1-10-14(18-9-22-10)16(19)17-7-11-6-12-4-3-5-13(20-2)15(12)21-8-11/h3-5,9,11H,6-8H2,1-2H3,(H,17,19)
• InChIKey: LLYJDZINLJEQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.251734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2056537
• LogD (pH = 7.4): 1.2056537
• Log P: 1.2056537
• 摩尔折射率: 80.4554 cm^3
• 极化性: 30.393782 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.59
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4