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

• ChemBase编号: 549167
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N(C(=O)Cc1cscc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN([C@H]1CCCCNC1=O)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C22H28N2O3S/c1-16(2)27-19-8-6-17(7-9-19)14-24(20-5-3-4-11-23-22(20)26)21(25)13-18-10-12-28-15-18/h6-10,12,15-16,20H,3-5,11,13-14H2,1-2H3,(H,23,26)/t20-/m0/s1
• InChIKey: RPDHPZBAKBDPGB-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3290696
• LogD (pH = 7.4): 3.3290694
• Log P: 3.3290696
• 摩尔折射率: 111.021 cm^3
• 极化性: 43.03565 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: 3.53
• LOG S: -3.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6