N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 684844
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1C)CCN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C16H19N3O3/c1-11-17-15(18-22-11)7-8-19(2)16(20)13-9-12-5-3-4-6-14(12)21-10-13/h3-6,13H,7-10H2,1-2H3
• InChIKey: MYGLIQCQLFLHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7325752
• LogD (pH = 7.4): 1.7325752
• Log P: 1.7325752
• 摩尔折射率: 82.0128 cm^3
• 极化性: 30.873394 Å^3
• 极化表面积: 68.46 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: 1.1
• LOG S: -2.34
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4