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

• ChemBase编号: 507050
• 分子式: C29H34N2O6S
• 平均质量: 538.65506
• 单一同位素质量: 538.21375782
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1ccsc1)OC)CN(C(=O)c1ccccc1OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H34N2O6S/c1-34-24-10-5-4-8-22(24)29(33)31(23-9-6-7-13-30-28(23)32)18-21-16-25(35-2)27(26(17-21)36-3)37-14-11-20-12-15-38-19-20/h4-5,8,10,12,15-17,19,23H,6-7,9,11,13-14,18H2,1-3H3,(H,30,32)/t23-/m0/s1
• InChIKey: QFUDKAPWIAJEBR-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)-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-2-methoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.583945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1156416
• LogD (pH = 7.4): 4.1156416
• Log P: 4.1156416
• 摩尔折射率: 146.5594 cm^3
• 极化性: 56.233963 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.77
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 8