N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,6-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 695974
• 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(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)OC
• InChI: InChI=1S/C31H34N2O5/c1-36-27-11-7-12-28(37-2)29(27)31(35)33(26-10-5-6-17-32-30(26)34)20-21-13-15-24(16-14-21)38-25-18-22-8-3-4-9-23(22)19-25/h3-4,7-9,11-16,25-26H,5-6,10,17-20H2,1-2H3,(H,32,34)/t26-/m0/s1
• InChIKey: KXPNYMLESXFGCG-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,6-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,6-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2,6-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.674668
• 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: 56.070297 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: -5.64
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6