N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 513173
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2c(OCCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)CCCO2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H21N3O3/c1-3-15-18-16(23-19-15)11-20(4-2)17(21)13-7-8-14-12(10-13)6-5-9-22-14/h7-8,10H,3-6,9,11H2,1-2H3
• InChIKey: URSQVVHXHFMMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]chromane-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.701506
• LogD (pH = 7.4): 2.701506
• Log P: 2.701506
• 摩尔折射率: 87.8592 cm^3
• 极化性: 32.419838 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5