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

• ChemBase编号: 691579
• 分子式: C30H28N2O3
• 平均质量: 464.55492
• 单一同位素质量: 464.20999277
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1ncccc1)Cc1ccc(OC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N(Cc1ccccn1)Cc1ccc(cc1)OC1CCOC1
• InChI: InChI=1S/C30H28N2O3/c33-30(26-13-11-25(12-14-26)24-6-2-1-3-7-24)32(21-27-8-4-5-18-31-27)20-23-9-15-28(16-10-23)35-29-17-19-34-22-29/h1-16,18,29H,17,19-22H2
• InChIKey: XOGMSTYGJYNMQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9571047
• LogD (pH = 7.4): 4.9745374
• Log P: 4.9747643
• 摩尔折射率: 136.6854 cm^3
• 极化性: 54.125053 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -6.26
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8