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

• ChemBase编号: 713918
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CC)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2OC)Cc1onc(n1)CC
• InChI: InChI=1S/C18H23N3O4/c1-4-15-19-16(25-20-15)10-21(5-2)18(22)13-9-12-7-6-8-14(23-3)17(12)24-11-13/h6-8,13H,4-5,9-11H2,1-3H3
• InChIKey: GNILABZWMATFQQ-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]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3444645
• LogD (pH = 7.4): 2.3444648
• Log P: 2.3444648
• 摩尔折射率: 93.1521 cm^3
• 极化性: 35.24766 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.26
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6