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

• ChemBase编号: 508991
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)COC)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)25-16-9-7-15(8-10-16)12-21(18(22)13-24-3)17-6-4-5-11-20-19(17)23/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,20,23)/t17-/m0/s1
• InChIKey: YICSPSDQTDURAD-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5401663
• LogD (pH = 7.4): 1.5401661
• Log P: 1.5401663
• 摩尔折射率: 95.6467 cm^3
• 极化性: 37.33505 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.35
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5