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

• ChemBase编号: 350897
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)n1cncc1)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C32H32N4O3/c37-31-30(7-3-4-16-34-31)36(32(38)24-10-12-27(13-11-24)35-18-17-33-22-35)21-23-8-14-28(15-9-23)39-29-19-25-5-1-2-6-26(25)20-29/h1-2,5-6,8-15,17-18,22,29-30H,3-4,7,16,19-21H2,(H,34,37)/t30-/m0/s1
• InChIKey: VXZXOVIYYASPTJ-PMERELPUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.854029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.195696
• LogD (pH = 7.4): 4.638485
• Log P: 4.671034
• 摩尔折射率: 160.9922 cm^3
• 极化性: 58.120495 Å^3
• 极化表面积: 76.46 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: 4.84
• LOG S: -7.24
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7