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

• ChemBase编号: 423595
• 分子式: C28H28N2O3S
• 平均质量: 472.59852
• 单一同位素质量: 472.18206377
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C28H28N2O3S/c1-21-8-11-23(12-9-21)28(31)30(20-24-6-3-4-15-29-24)19-22-10-13-26(27(18-22)32-2)33-16-14-25-7-5-17-34-25/h3-13,15,17-18H,14,16,19-20H2,1-2H3
• InChIKey: RLFNHTSYGSIXJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6904187
• LogD (pH = 7.4): 5.7078514
• Log P: 5.7080784
• 摩尔折射率: 135.8114 cm^3
• 极化性: 51.93213 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: 4.34
• LOG S: -7.02
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9