N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 570449
• 分子式: C29H38N4O5S
• 平均质量: 554.70082
• 单一同位素质量: 554.25629134
• SMILES: n1(nc(cc1C)C)CCC(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)CCn2nc(cc2C)C)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C29H38N4O5S/c1-20-15-21(2)33(31-20)12-8-27(34)32(24-7-5-6-11-30-29(24)35)18-23-16-25(36-3)28(26(17-23)37-4)38-13-9-22-10-14-39-19-22/h10,14-17,19,24H,5-9,11-13,18H2,1-4H3,(H,30,35)/t24-/m0/s1
• InChIKey: QJAHRSAEEYUVAA-DEOSSOPVSA-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-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.648667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0864868
• LogD (pH = 7.4): 3.0894792
• Log P: 3.0895176
• 摩尔折射率: 162.2686 cm^3
• 极化性: 57.95595 Å^3
• 极化表面积: 94.92 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: 7
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.53
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 10