4-(1H-imidazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 849379
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccnc1)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C28H28N4O3/c33-28(24-7-9-25(10-8-24)31-15-14-30-21-31)32(19-23-3-1-13-29-17-23)18-22-5-11-26(12-6-22)35-20-27-4-2-16-34-27/h1,3,5-15,17,21,27H,2,4,16,18-20H2
• InChIKey: DIOGVOFMCYHLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9790049
• LogD (pH = 7.4): 3.4930363
• Log P: 3.5265944
• 摩尔折射率: 144.6644 cm^3
• 极化性: 52.06159 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.32
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9