N-ethyl-8-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 432254
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(onc1C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2OC)Cc1onc(n1)C
• InChI: InChI=1S/C17H21N3O4/c1-4-20(9-15-18-11(2)19-24-15)17(21)13-8-12-6-5-7-14(22-3)16(12)23-10-13/h5-7,13H,4,8-10H2,1-3H3
• InChIKey: YKTVCCSNUUGEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-8-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-8-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6954948
• LogD (pH = 7.4): 1.6954948
• Log P: 1.6954948
• 摩尔折射率: 88.5252 cm^3
• 极化性: 33.41619 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5