1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 391247
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2nocc2)C)C)CC1)C1CCCCCC1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C27H34N4O4/c1-18(22-14-17-35-28-22)29(2)25(32)19-12-15-30(16-13-19)23-11-7-10-21-24(23)27(34)31(26(21)33)20-8-5-3-4-6-9-20/h7,10-11,14,17-20H,3-6,8-9,12-13,15-16H2,1-2H3
• InChIKey: SYWBTRPUIIUQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(3-isoxazolyl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7216353
• LogD (pH = 7.4): 3.7217555
• Log P: 3.721757
• 摩尔折射率: 134.2791 cm^3
• 极化性: 50.093803 Å^3
• 极化表面积: 86.96 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: 0
• Log P: 3.61
• LOG S: -5.54
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5