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

• ChemBase编号: 480802
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(nc(o1)C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C17H20N2O4/c1-10-16(23-11(2)19-10)17(20)18-8-12-6-13-4-5-14(21-3)7-15(13)22-9-12/h4-5,7,12H,6,8-9H2,1-3H3,(H,18,20)
• InChIKey: SPTOQMSYUUFHPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.967006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7946771
• LogD (pH = 7.4): 0.7946779
• Log P: 0.79467803
• 摩尔折射率: 84.5874 cm^3
• 极化性: 32.14979 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: 1.04
• LOG S: -2.4
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4