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

• ChemBase编号: 702855
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N(C(=O)c1occc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccco1)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C26H29N3O4/c30-25-23(8-1-2-15-28-25)29(26(31)24-9-5-17-33-24)19-21-10-12-22(13-11-21)32-16-4-7-20-6-3-14-27-18-20/h3,5-6,9-14,17-18,23H,1-2,4,7-8,15-16,19H2,(H,28,30)/t23-/m0/s1
• InChIKey: LSMYTIDLKFWRPS-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.461468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8160732
• LogD (pH = 7.4): 3.0898921
• Log P: 3.0953565
• 摩尔折射率: 124.899 cm^3
• 极化性: 47.822052 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9