3,5-dimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 325565
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: C(=O)(N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C27H30N2O5/c1-31-25-13-22(14-26(15-25)32-2)27(30)29(17-23-7-3-4-10-28-23)16-20-6-5-8-24(12-20)34-19-21-9-11-33-18-21/h3-8,10,12-15,21H,9,11,16-19H2,1-2H3
• InChIKey: CVEVLMHALTUBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3,5-dimethoxy-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1120856
• LogD (pH = 7.4): 3.1295178
• Log P: 3.129745
• 摩尔折射率: 129.4592 cm^3
• 极化性: 50.012184 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.49
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8