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

• ChemBase编号: 568532
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(onc(c1)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1onc(c1)C
• InChI: InChI=1S/C16H18N2O4/c1-10-5-15(22-18-10)16(19)17-8-11-6-12-3-4-13(20-2)7-14(12)21-9-11/h3-5,7,11H,6,8-9H2,1-2H3,(H,17,19)
• InChIKey: NCSMVBFULWJFKB-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-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.471627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0942657
• LogD (pH = 7.4): 1.0942347
• Log P: 1.0942674
• 摩尔折射率: 80.8793 cm^3
• 极化性: 30.392677 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: 1.12
• LOG S: -2.36
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4