N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 485291
• 分子式: C31H34N2O5
• 平均质量: 514.61206
• 单一同位素质量: 514.2467722
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)OC
• InChI: InChI=1S/C31H34N2O5/c1-36-25-14-15-29(37-2)27(19-25)31(35)33(28-9-5-6-16-32-30(28)34)20-21-10-12-24(13-11-21)38-26-17-22-7-3-4-8-23(22)18-26/h3-4,7-8,10-15,19,26,28H,5-6,9,16-18,20H2,1-2H3,(H,32,34)/t28-/m0/s1
• InChIKey: WGGBGVWXYLQBCX-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}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2,5-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.657136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5925264
• LogD (pH = 7.4): 4.5925264
• Log P: 4.5925264
• 摩尔折射率: 145.9702 cm^3
• 极化性: 56.067352 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.28
• LOG S: -6.14
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6