5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 409899
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H23N3O5/c1-28-19-9-10-20(16-7-3-2-6-15(16)19)29-13-14-12-18(25-30-14)22(27)24-17-8-4-5-11-23-21(17)26/h2-3,6-7,9-10,12,17H,4-5,8,11,13H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: KMTODZWXQLBOMX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-[(3S)-2-oxo-3-azepanyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.196128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0736055
• LogD (pH = 7.4): 2.0735993
• Log P: 2.0736055
• 摩尔折射率: 109.6606 cm^3
• 极化性: 42.83014 Å^3
• 极化表面积: 102.69 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: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.92
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 5