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

• ChemBase编号: 378758
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(onc1CC)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O3/c1-3-14-17-15(22-18-14)9-19(2)16(20)12-8-11-6-4-5-7-13(11)21-10-12/h4-7,12H,3,8-10H2,1-2H3
• InChIKey: VKYAXDUKCBGFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-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): 2.1907647
• LogD (pH = 7.4): 2.1907647
• Log P: 2.1907647
• 摩尔折射率: 81.9403 cm^3
• 极化性: 30.871912 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: 1.46
• LOG S: -2.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4