2-cyclopentyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 816533
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N(C(=O)CC1CCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN([C@H]1CCCCNC1=O)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C23H34N2O3/c1-17(2)28-20-12-10-19(11-13-20)16-25(21-9-5-6-14-24-23(21)27)22(26)15-18-7-3-4-8-18/h10-13,17-18,21H,3-9,14-16H2,1-2H3,(H,24,27)/t21-/m0/s1
• InChIKey: CBJZGIBPAHBALH-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 2-cyclopentyl-N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.157058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5718224
• LogD (pH = 7.4): 3.571823
• Log P: 3.571823
• 摩尔折射率: 110.3696 cm^3
• 极化性: 43.265663 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -3.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6