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

• ChemBase编号: 496171
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OC2CCOC2)ccc1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OC1CCOC1)Cc1ccncc1
• InChI: InChI=1S/C25H26N2O3/c1-19-5-7-22(8-6-19)25(28)27(16-20-9-12-26-13-10-20)17-21-3-2-4-23(15-21)30-24-11-14-29-18-24/h2-10,12-13,15,24H,11,14,16-18H2,1H3
• InChIKey: PMORWJDMNLJTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6498911
• LogD (pH = 7.4): 3.757869
• Log P: 3.7594886
• 摩尔折射率: 117.1126 cm^3
• 极化性: 44.897057 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.45
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7