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

• ChemBase编号: 482740
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(onc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C1CCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N3O4/c1-24-15-8-4-7-13-9-14(11-25-17(13)15)18(23)20-10-16-21-19(26-22-16)12-5-2-3-6-12/h4,7-8,12,14H,2-3,5-6,9-11H2,1H3,(H,20,23)
• InChIKey: IDOGDRPXCBRLKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.529026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6657994
• LogD (pH = 7.4): 2.6657965
• Log P: 2.6657994
• 摩尔折射率: 95.4811 cm^3
• 极化性: 36.363777 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5