5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 344643
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)c1ccc(s1)C)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C22H28N2O3S/c1-15(2)27-18-10-8-17(9-11-18)14-24(19-6-4-5-13-23-21(19)25)22(26)20-12-7-16(3)28-20/h7-12,15,19H,4-6,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1
• InChIKey: MDAWMIIKJGYVKE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-[(4-isopropoxyphenyl)methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-(4-isopropoxybenzyl)-5-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.759921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1272044
• LogD (pH = 7.4): 4.1272044
• Log P: 4.1272044
• 摩尔折射率: 111.81 cm^3
• 极化性: 42.761932 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5