4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine

• ChemBase编号: 674407
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(noc1C1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)19-22-20(27-23-19)15-7-10-24(11-8-15)21(25)17-9-12-26-18-6-4-3-5-16(18)13-17/h3-6,14-15,17H,7-13H2,1-2H3
• InChIKey: PRJNLNFMQMYWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.535547
• LogD (pH = 7.4): 3.5355477
• Log P: 3.5355477
• 摩尔折射率: 103.5671 cm^3
• 极化性: 39.33028 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3