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

• ChemBase编号: 640268
• 分子式: C29H29FN2O3
• 平均质量: 472.5505632
• 单一同位素质量: 472.21622102
• SMILES: N(C(=O)c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)F)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H29FN2O3/c30-24-9-5-8-23(16-24)29(34)32(27-10-3-4-15-31-28(27)33)19-20-11-13-25(14-12-20)35-26-17-21-6-1-2-7-22(21)18-26/h1-2,5-9,11-14,16,26-27H,3-4,10,15,17-19H2,(H,31,33)/t27-/m0/s1
• InChIKey: ROAZCSOEZLNXAH-MHZLTWQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.050571
• LogD (pH = 7.4): 5.0505705
• Log P: 5.050571
• 摩尔折射率: 133.2602 cm^3
• 极化性: 50.68331 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.26
• LOG S: -6.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6