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

• ChemBase编号: 401454
• 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)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C31H30N2O3/c34-31(28-14-12-27(13-15-28)26-7-2-1-3-8-26)33(22-25-6-4-18-32-20-25)21-24-10-16-29(17-11-24)36-23-30-9-5-19-35-30/h1-4,6-8,10-18,20,30H,5,9,19,21-23H2
• InChIKey: STNWQSMJEOOCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-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): 5.3384037
• LogD (pH = 7.4): 5.409646
• Log P: 5.410655
• 摩尔折射率: 141.8522 cm^3
• 极化性: 55.970383 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: 4.61
• LOG S: -6.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9