N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 542206
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1ccc(cc1)C)Cc1ccncc1)C
• InChI: InChI=1S/C25H28N2O3/c1-19-7-9-23(10-8-19)25(28)27(16-21-11-13-26-14-12-21)17-22-5-4-6-24(15-22)30-20(2)18-29-3/h4-15,20H,16-18H2,1-3H3
• InChIKey: BNOMWHWFMFSPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[3-(2-methoxy-1-methylethoxy)benzyl]-4-methyl-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.118264
• LogD (pH = 7.4): 4.226242
• Log P: 4.227862
• 摩尔折射率: 118.9648 cm^3
• 极化性: 45.6286 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.9
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8