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

• ChemBase编号: 435313
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)6-15-8-18(25-21-15)19(22)20-10-13-7-14-4-5-16(23-3)9-17(14)24-11-13/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: VFHYEZBBNUNYKR-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]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.456413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5263898
• LogD (pH = 7.4): 2.5263572
• Log P: 2.526391
• 摩尔折射率: 94.6558 cm^3
• 极化性: 35.89173 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6