N-{3-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]propyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 789637
• 分子式: C25H31F3N2O3
• 平均质量: 464.5204496
• 单一同位素质量: 464.22867752
• SMILES: C(c1ccc(C(=O)NCCCOc2c(ccc(c2)CN2CCCCCC2)OC)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1OCCCNC(=O)c1ccc(cc1)C(F)(F)F)CN1CCCCCC1
• InChI: InChI=1S/C25H31F3N2O3/c1-32-22-12-7-19(18-30-14-4-2-3-5-15-30)17-23(22)33-16-6-13-29-24(31)20-8-10-21(11-9-20)25(26,27)28/h7-12,17H,2-6,13-16,18H2,1H3,(H,29,31)
• InChIKey: QHXJREXKVVLTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]propyl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{3-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]propyl}-4-(trifluoromethyl)benzamide
• 别名: N-{3-[5-(1-azepanylmethyl)-2-methoxyphenoxy]propyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.751374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5754919
• LogD (pH = 7.4): 3.2231402
• Log P: 4.7080803
• 摩尔折射率: 123.1733 cm^3
• 极化性: 46.153328 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.8
• LOG S: -6.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8