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

• ChemBase编号: 770855
• 分子式: C30H31FN2O3
• 平均质量: 486.5771432
• 单一同位素质量: 486.23187108
• SMILES: N(C(=O)Cc1ccc(F)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1ccc(cc1)F)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H31FN2O3/c31-25-12-8-21(9-13-25)17-29(34)33(28-7-3-4-16-32-30(28)35)20-22-10-14-26(15-11-22)36-27-18-23-5-1-2-6-24(23)19-27/h1-2,5-6,8-15,27-28H,3-4,7,16-20H2,(H,32,35)/t28-/m0/s1
• InChIKey: GXXPKVBGVJEGHM-NDEPHWFRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0307364
• LogD (pH = 7.4): 5.030736
• Log P: 5.0307364
• 摩尔折射率: 137.3116 cm^3
• 极化性: 52.738403 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.17
• LOG S: -5.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7