(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 424251
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(nc(on1)CNCC1c2c(CCO1)cccc2)c1occc1
• Canonical SMILES: N(CC1OCCc2c1cccc2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H17N3O3/c1-2-5-13-12(4-1)7-9-22-15(13)10-18-11-16-19-17(20-23-16)14-6-3-8-21-14/h1-6,8,15,18H,7,9-11H2
• InChIKey: NBFRSOOCPSVBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (3,4-dihydro-1H-isochromen-1-ylmethyl){[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0911139
• LogD (pH = 7.4): 2.4502084
• Log P: 2.5943558
• 摩尔折射率: 95.687 cm^3
• 极化性: 32.811966 Å^3
• 极化表面积: 73.32 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: 2.05
• LOG S: -2.21
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5