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

• ChemBase编号: 414123
• 分子式: C28H28N2O4S
• 平均质量: 488.59792
• 单一同位素质量: 488.17697839
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OCCc1cccs1
• InChI: InChI=1S/C28H28N2O4S/c1-32-24-9-5-7-22(18-24)28(31)30(20-23-8-3-4-14-29-23)19-21-11-12-26(27(17-21)33-2)34-15-13-25-10-6-16-35-25/h3-12,14,16-18H,13,15,19-20H2,1-2H3
• InChIKey: OMHOHYPGVLDHAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.019326
• LogD (pH = 7.4): 5.0367584
• Log P: 5.036986
• 摩尔折射率: 137.2334 cm^3
• 极化性: 52.686882 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.79
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9