N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 413338
• 分子式: C29H30F3N3O4
• 平均质量: 541.5614096
• 单一同位素质量: 541.21884112
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H30F3N3O4/c1-38-26-18-20(12-13-25(26)39-17-14-21-8-4-6-15-33-21)19-35(24-11-5-7-16-34-27(24)36)28(37)22-9-2-3-10-23(22)29(30,31)32/h2-4,6,8-10,12-13,15,18,24H,5,7,11,14,16-17,19H2,1H3,(H,34,36)/t24-/m0/s1
• InChIKey: BOWQLNVPTGFQQU-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.391941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.152594
• LogD (pH = 7.4): 4.337528
• Log P: 4.340542
• 摩尔折射率: 139.7662 cm^3
• 极化性: 52.66372 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8