2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 340480
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC2(COC2)C)ccc1)c1c(F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccc1F)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C25H29FN2O4/c1-25(15-31-16-25)17-32-19-8-6-7-18(13-19)14-28(22-11-4-5-12-27-23(22)29)24(30)20-9-2-3-10-21(20)26/h2-3,6-10,13,22H,4-5,11-12,14-17H2,1H3,(H,27,29)/t22-/m0/s1
• InChIKey: KBCSVZUBYWALLW-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 2-fluoro-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.286882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1602464
• LogD (pH = 7.4): 3.160246
• Log P: 3.1602466
• 摩尔折射率: 119.0944 cm^3
• 极化性: 45.65771 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.23
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7