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

• ChemBase编号: 684209
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-26-17-9-5-8-15-11-16(13-27-20(15)17)21(25)22-12-19-23-18(24-28-19)10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,22,25)
• InChIKey: OUDLWALWKLYDGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.380159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9162412
• LogD (pH = 7.4): 2.916237
• Log P: 2.9162412
• 摩尔折射率: 103.6018 cm^3
• 极化性: 39.28789 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.22
• LOG S: -3.86
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6