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

• ChemBase编号: 454788
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N(C(=O)c1cc(c(cc1)OC)OC)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
• InChI: InChI=1S/C27H30N2O5/c1-31-25-10-9-22(15-26(25)32-2)27(30)29(17-23-7-3-4-12-28-23)16-20-6-5-8-24(14-20)34-19-21-11-13-33-18-21/h3-10,12,14-15,21H,11,13,16-19H2,1-2H3
• InChIKey: CLVKIWCEJODUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3,4-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): 3.1120853
• LogD (pH = 7.4): 3.1295178
• Log P: 3.129745
• 摩尔折射率: 129.4592 cm^3
• 极化性: 50.01306 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: 2.07
• LOG S: -4.08
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8