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

• ChemBase编号: 863529
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1CCC(c2ncon2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H21N3O3/c22-18(15-7-10-23-16-4-2-1-3-14(16)11-15)21-8-5-13(6-9-21)17-19-12-24-20-17/h1-4,12-13,15H,5-11H2
• InChIKey: FSJYLHFEKQNACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• IUPAC传统名: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidine
• 别名: 4-(1,2,4-oxadiazol-3-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): 2.1120493
• LogD (pH = 7.4): 2.1120498
• Log P: 2.1120498
• 摩尔折射率: 89.925 cm^3
• 极化性: 33.899467 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: 1.89
• LOG S: -3.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2