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

• ChemBase编号: 454581
• 分子式: C35H38N4O3
• 平均质量: 562.70122
• 单一同位素质量: 562.2943911
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OC3Cc4c(C3)cccc4)cc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)Cn1nc(cc1C)C)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C35H38N4O3/c1-24-18-25(2)39(37-24)23-27-8-7-11-30(19-27)35(41)38(33-12-5-6-17-36-34(33)40)22-26-13-15-31(16-14-26)42-32-20-28-9-3-4-10-29(28)21-32/h3-4,7-11,13-16,18-19,32-33H,5-6,12,17,20-23H2,1-2H3,(H,36,40)/t33-/m0/s1
• InChIKey: HFBKTIHNGWKVBX-XIFFEERXSA-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-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.76645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3883657
• LogD (pH = 7.4): 5.3910985
• Log P: 5.391134
• 摩尔折射率: 176.301 cm^3
• 极化性: 62.716637 Å^3
• 极化表面积: 76.46 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: 5.21
• LOG S: -8.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8