N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 830558
• 分子式: C27H30F3N3O3
• 平均质量: 501.5406096
• 单一同位素质量: 501.2239265
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C27H30F3N3O3/c1-32(2)14-5-15-36-25-16-20(7-12-24(25)35-3)18-33(19-21-6-4-13-31-17-21)26(34)22-8-10-23(11-9-22)27(28,29)30/h4,6-13,16-17H,5,14-15,18-19H2,1-3H3
• InChIKey: HYQVVJDVADDFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{3-[3-(dimethylamino)propoxy]-4-methoxybenzyl}-N-(3-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7617729
• LogD (pH = 7.4): 2.2896411
• Log P: 4.1436224
• 摩尔折射率: 133.7827 cm^3
• 极化性: 50.034256 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9