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

• ChemBase编号: 863913
• 分子式: C29H27FN2O3
• 平均质量: 470.5346832
• 单一同位素质量: 470.20057095
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C29H27FN2O3/c1-34-27-6-3-5-25(19-27)29(33)32(20-23-12-15-31-16-13-23)21-24-4-2-7-28(18-24)35-17-14-22-8-10-26(30)11-9-22/h2-13,15-16,18-19H,14,17,20-21H2,1H3
• InChIKey: XMWZQWKEWBIKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-methoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-methoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-3-methoxy-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): 5.2334085
• LogD (pH = 7.4): 5.3413863
• Log P: 5.3430057
• 摩尔折射率: 134.5085 cm^3
• 极化性: 51.167324 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: 4.82
• LOG S: -6.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9