5-(4-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 525293
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: N(C(=O)c1oc(cc1)c1ccc(cc1)OC)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C31H31N3O5/c1-37-25-14-10-23(11-15-25)28-16-17-29(39-28)31(36)34(27-7-3-5-19-33-30(27)35)20-22-8-12-26(13-9-22)38-21-24-6-2-4-18-32-24/h2,4,6,8-18,27H,3,5,7,19-21H2,1H3,(H,33,35)/t27-/m0/s1
• InChIKey: SHFHPZXXXSTLPT-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.643052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8452792
• LogD (pH = 7.4): 3.8530533
• Log P: 3.8531537
• 摩尔折射率: 146.4977 cm^3
• 极化性: 57.6698 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.92
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8