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

• ChemBase编号: 643956
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)c1cc(ccc1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H23N3O4/c1-14-6-4-8-16(10-14)21-23-19(29-24-21)12-25(2)22(26)17-11-15-7-5-9-18(27-3)20(15)28-13-17/h4-10,17H,11-13H2,1-3H3
• InChIKey: DVTVHUPFYQZBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.688857
• LogD (pH = 7.4): 3.688857
• Log P: 3.688857
• 摩尔折射率: 119.6045 cm^3
• 极化性: 41.801037 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: 3.26
• LOG S: -4.86
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5