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

• ChemBase编号: 738556
• 分子式: C27H26N2O3S
• 平均质量: 458.57194
• 单一同位素质量: 458.1664137
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCc2cscc2)c(cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccsc1)CN(C(=O)c1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C27H26N2O3S/c1-20-6-9-23(10-7-20)27(30)29(17-24-5-3-4-13-28-24)16-21-8-11-25(31-2)26(15-21)32-18-22-12-14-33-19-22/h3-15,19H,16-18H2,1-2H3
• InChIKey: YNYTVKZMBREREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]methyl}-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[4-methoxy-3-(3-thienylmethoxy)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): 5.269318
• LogD (pH = 7.4): 5.286751
• Log P: 5.286978
• 摩尔折射率: 131.1619 cm^3
• 极化性: 50.165638 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.58
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8