N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 862961
• 分子式: C27H23F3N2O3S
• 平均质量: 512.5433296
• 单一同位素质量: 512.13814827
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cc(OCc2cscc2)c(cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccsc1)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C27H23F3N2O3S/c1-34-24-10-5-19(14-25(24)35-17-20-11-13-36-18-20)15-32(16-23-4-2-3-12-31-23)26(33)21-6-8-22(9-7-21)27(28,29)30/h2-14,18H,15-17H2,1H3
• InChIKey: HIHWGGPOSBDJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-[4-methoxy-3-(3-thienylmethoxy)benzyl]-N-(2-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.633745
• LogD (pH = 7.4): 5.651178
• Log P: 5.651405
• 摩尔折射率: 132.0944 cm^3
• 极化性: 49.430016 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -7.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8