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

• ChemBase编号: 782077
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(onc1C)C)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C17H20N2O4/c1-10-14(11(2)23-19-10)8-18-17(20)13-7-12-5-4-6-15(21-3)16(12)22-9-13/h4-6,13H,7-9H2,1-3H3,(H,18,20)
• InChIKey: AZWRNFOOCSCNIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3576531
• LogD (pH = 7.4): 1.3576953
• Log P: 1.3576959
• 摩尔折射率: 85.4956 cm^3
• 极化性: 32.34788 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: 1.33
• LOG S: -2.64
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4