N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-fluoro-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 415595
• 分子式: C28H31FN2O5S
• 平均质量: 526.6195432
• 单一同位素质量: 526.19377132
• SMILES: N(C(=O)c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)c2cccc(c2)F)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C28H31FN2O5S/c1-34-24-14-20(15-25(35-2)26(24)36-12-9-19-10-13-37-18-19)17-31(23-8-3-4-11-30-27(23)32)28(33)21-6-5-7-22(29)16-21/h5-7,10,13-16,18,23H,3-4,8-9,11-12,17H2,1-2H3,(H,30,32)/t23-/m0/s1
• InChIKey: XATGJOSOFICDIA-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-fluoro-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-fluoro-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-3-fluoro-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.062607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4160147
• LogD (pH = 7.4): 4.416014
• Log P: 4.416015
• 摩尔折射率: 140.3126 cm^3
• 极化性: 53.401947 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.34
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8