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

• ChemBase编号: 567102
• 分子式: C31H32N2O5
• 平均质量: 512.59618
• 单一同位素质量: 512.23112213
• SMILES: N(C(=O)Cc1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1ccc2c(c1)OCO2)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H32N2O5/c34-30(16-22-10-13-28-29(15-22)37-20-36-28)33(27-7-3-4-14-32-31(27)35)19-21-8-11-25(12-9-21)38-26-17-23-5-1-2-6-24(23)18-26/h1-2,5-6,8-13,15,26-27H,3-4,7,14,16-20H2,(H,32,35)/t27-/m0/s1
• InChIKey: CSIIGCUDCMGAON-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-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: 13.607188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.511268
• LogD (pH = 7.4): 4.5112677
• Log P: 4.511268
• 摩尔折射率: 142.8621 cm^3
• 极化性: 55.55238 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.53
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7