1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 577617
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(c2ncon2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H19N3O3/c21-17(14-9-13-3-1-2-4-15(13)22-10-14)20-7-5-12(6-8-20)16-18-11-23-19-16/h1-4,11-12,14H,5-10H2
• InChIKey: ZVSRCRCAZGMZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8377503
• LogD (pH = 7.4): 1.8377503
• Log P: 1.8377503
• 摩尔折射率: 85.17 cm^3
• 极化性: 32.06521 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2