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

• ChemBase编号: 486950
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C26H28N2O5/c1-30-23-8-4-3-7-22(23)26(29)28(17-20-6-5-12-27-15-20)16-19-9-10-24(25(14-19)31-2)33-21-11-13-32-18-21/h3-10,12,14-15,21H,11,13,16-18H2,1-2H3
• InChIKey: VBVNHETXESZNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8584733
• LogD (pH = 7.4): 2.9297154
• Log P: 2.9307246
• 摩尔折射率: 124.9978 cm^3
• 极化性: 48.17438 Å^3
• 极化表面积: 70.12 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: 2.07
• LOG S: -3.54
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7