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

• ChemBase编号: 496860
• 分子式: C28H38N2O5S
• 平均质量: 514.67672
• 单一同位素质量: 514.25014333
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)C2CCCCC2)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C28H38N2O5S/c1-33-24-16-21(17-25(34-2)26(24)35-14-11-20-12-15-36-19-20)18-30(23-10-6-7-13-29-27(23)31)28(32)22-8-4-3-5-9-22/h12,15-17,19,22-23H,3-11,13-14,18H2,1-2H3,(H,29,31)/t23-/m0/s1
• InChIKey: ADSLKQIFOWGMNL-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)-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.894532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.53264
• LogD (pH = 7.4): 4.5326405
• Log P: 4.532641
• 摩尔折射率: 140.6279 cm^3
• 极化性: 54.648956 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: 4.63
• LOG S: -5.14
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8