8-methoxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 664802
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: C1(C(=O)N(Cc2oncc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C16H18N2O4/c1-18(9-13-6-7-17-22-13)16(19)12-8-11-4-3-5-14(20-2)15(11)21-10-12/h3-7,12H,8-10H2,1-2H3
• InChIKey: FKYKIYOPSQRGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(isoxazol-5-ylmethyl)-8-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1704413
• LogD (pH = 7.4): 1.1704416
• Log P: 1.1704416
• 摩尔折射率: 80.5286 cm^3
• 极化性: 30.6676 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.29
• LOG S: -2.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4