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

• ChemBase编号: 384044
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(nonc1C)OCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCOc1nonc1C
• InChI: InChI=1S/C15H17N3O4/c1-10-15(18-22-17-10)20-7-6-16-14(19)12-8-11-4-2-3-5-13(11)21-9-12/h2-5,12H,6-9H2,1H3,(H,16,19)
• InChIKey: MDAVSSMOHVNTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0541397
• LogD (pH = 7.4): 1.0541397
• Log P: 1.0541397
• 摩尔折射率: 79.0644 cm^3
• 极化性: 29.765162 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.54
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5