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

• ChemBase编号: 648264
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(OC1)cc(cc2)OC)C)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H20N4O4/c1-24(11-18-22-19(23-28-18)13-5-7-21-8-6-13)20(25)15-9-14-3-4-16(26-2)10-17(14)27-12-15/h3-8,10,15H,9,11-12H2,1-2H3
• InChIKey: GFDUPSLKSPQOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9547341
• LogD (pH = 7.4): 1.9552763
• Log P: 1.9552832
• 摩尔折射率: 112.4064 cm^3
• 极化性: 39.162647 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 5