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

• ChemBase编号: 719435
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H17N3O3/c20-16(12-7-11-3-1-2-4-13(11)21-9-12)17-8-14-18-15(19-22-14)10-5-6-10/h1-4,10,12H,5-9H2,(H,17,20)
• InChIKey: XCXPVTHPHKUQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.021405
• LogD (pH = 7.4): 2.0214002
• Log P: 2.0214052
• 摩尔折射率: 79.8159 cm^3
• 极化性: 30.154995 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.9
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4