2,5-dimethoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 359400
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1cc(OC)ccc1OC)Cc1cccnc1
• InChI: InChI=1S/C27H30N2O6/c1-31-21-7-9-24(32-2)23(14-21)27(30)29(17-20-5-4-11-28-15-20)16-19-6-8-25(26(13-19)33-3)35-22-10-12-34-18-22/h4-9,11,13-15,22H,10,12,16-18H2,1-3H3
• InChIKey: DDQWULUAXHVSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2,5-dimethoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2,5-dimethoxy-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)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): 2.700802
• LogD (pH = 7.4): 2.772044
• Log P: 2.7730534
• 摩尔折射率: 131.461 cm^3
• 极化性: 50.70176 Å^3
• 极化表面积: 79.35 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: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.38
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7