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

• ChemBase编号: 360938
• 分子式: C23H30N2O5S
• 平均质量: 446.5597
• 单一同位素质量: 446.18754307
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)C)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)C)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C23H30N2O5S/c1-16(26)25(19-6-4-5-9-24-23(19)27)14-18-12-20(28-2)22(21(13-18)29-3)30-10-7-17-8-11-31-15-17/h8,11-13,15,19H,4-7,9-10,14H2,1-3H3,(H,24,27)/t19-/m0/s1
• InChIKey: XNYFFIXBHYJXPL-IBGZPJMESA-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]acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.705508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4191384
• LogD (pH = 7.4): 2.4191384
• Log P: 2.4191387
• 摩尔折射率: 119.4257 cm^3
• 极化性: 46.190674 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.91
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7