N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 600156
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)16-19-15(23-20-16)7-8-18-17(21)13-9-12-5-3-4-6-14(12)22-10-13/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
• InChIKey: PVQYOGYAFSGVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6826198
• LogD (pH = 7.4): 2.6826198
• Log P: 2.6826198
• 摩尔折射率: 86.3175 cm^3
• 极化性: 32.70661 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.93
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5