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

• ChemBase编号: 438118
• 分子式: C29H31F3N2O5S
• 平均质量: 576.6270496
• 单一同位素质量: 576.19057776
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1ccsc1)OC)CN(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H31F3N2O5S/c1-37-24-15-20(16-25(38-2)26(24)39-13-10-19-11-14-40-18-19)17-34(23-9-5-6-12-33-27(23)35)28(36)21-7-3-4-8-22(21)29(30,31)32/h3-4,7-8,11,14-16,18,23H,5-6,9-10,12-13,17H2,1-2H3,(H,33,35)/t23-/m0/s1
• InChIKey: QPSRLGXTCAXPJE-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]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.348972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.151161
• LogD (pH = 7.4): 5.1511574
• Log P: 5.1511617
• 摩尔折射率: 146.0699 cm^3
• 极化性: 54.808422 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 5.19
• LOG S: -6.14
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8