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

• ChemBase编号: 583996
• 分子式: C31H30N2O3
• 平均质量: 478.5815
• 单一同位素质量: 478.22564283
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
• InChI: InChI=1S/C31H30N2O3/c34-31(28-14-12-27(13-15-28)26-8-2-1-3-9-26)33(21-29-10-4-5-17-32-29)20-24-7-6-11-30(19-24)36-23-25-16-18-35-22-25/h1-15,17,19,25H,16,18,20-23H2
• InChIKey: VPWYMTUERULLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-4-phenyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-4-phenyl-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.074653
• LogD (pH = 7.4): 5.092086
• Log P: 5.092313
• 摩尔折射率: 141.669 cm^3
• 极化性: 55.971397 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: 4.07
• LOG S: -6.62
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9