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

• ChemBase编号: 327367
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(OCC3COCC3)c(cc2)OC)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N(Cc1ccc(c(c1)OCC1COCC1)OC)Cc1cccnc1
• InChI: InChI=1S/C28H32N2O6/c1-32-23-7-8-24(26(14-23)34-3)28(31)30(17-21-5-4-11-29-15-21)16-20-6-9-25(33-2)27(13-20)36-19-22-10-12-35-18-22/h4-9,11,13-15,22H,10,12,16-19H2,1-3H3
• InChIKey: PUDKYNIFOWRMFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8183506
• LogD (pH = 7.4): 2.8895926
• Log P: 2.8906019
• 摩尔折射率: 136.4446 cm^3
• 极化性: 52.540524 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 8