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

• ChemBase编号: 536484
• 分子式: C29H25ClN2O2
• 平均质量: 468.974
• 单一同位素质量: 468.16045573
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H25ClN2O2/c1-22(30)21-34-28-15-9-23(10-16-28)19-32(20-24-6-5-17-31-18-24)29(33)27-13-11-26(12-14-27)25-7-3-2-4-8-25/h2-18H,1,19-21H2
• InChIKey: PQFWDUPKICEPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.887828
• LogD (pH = 7.4): 5.9590697
• Log P: 5.960079
• 摩尔折射率: 137.4764 cm^3
• 极化性: 53.897346 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.63
• LOG S: -7.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9