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

• ChemBase编号: 484429
• 分子式: C35H38N2O5S
• 平均质量: 598.75162
• 单一同位素质量: 598.25014333
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C35H38N2O5S/c1-40-30-21-26(22-31(41-2)33(30)42-19-16-25-17-20-43-24-25)23-37(29-15-9-10-18-36-34(29)38)35(39)32(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,17,20-22,24,29,32H,9-10,15-16,18-19,23H2,1-2H3,(H,36,38)/t29-/m0/s1
• InChIKey: NKEAENLYFOQINO-LJAQVGFWSA-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]-2,2-diphenylacetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenylacetamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 13.921893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.930269
• LogD (pH = 7.4): 5.930269
• Log P: 5.930269
• 摩尔折射率: 168.8171 cm^3
• 极化性: 65.32892 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.51
• LOG S: -6.42
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10