2-cyclopentyl-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase编号: 775533
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: N(C(=O)CC1CCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)CC1CCCC1)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36N2O3/c32-28(17-21-7-1-2-8-21)31(27-11-5-6-16-30-29(27)33)20-22-12-14-25(15-13-22)34-26-18-23-9-3-4-10-24(23)19-26/h3-4,9-10,12-15,21,26-27H,1-2,5-8,11,16-20H2,(H,30,33)/t27-/m0/s1
• InChIKey: GJXWUCYSNOPIGY-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 2-cyclopentyl-N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.156643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.911229
• LogD (pH = 7.4): 4.9112296
• Log P: 4.9112296
• 摩尔折射率: 133.5496 cm^3
• 极化性: 51.976593 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.55
• LOG S: -5.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7