N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 385461
• 分子式: C28H36N4O6
• 平均质量: 524.60864
• 单一同位素质量: 524.26348489
• SMILES: c1(CC(=O)N(Cc2cc(c(c(c2)OC)OCCN2CCOCC2)OC)Cc2ccncc2)c(onc1C)C
• Canonical SMILES: COc1cc(CN(C(=O)Cc2c(C)noc2C)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C28H36N4O6/c1-20-24(21(2)38-30-20)17-27(33)32(18-22-5-7-29-8-6-22)19-23-15-25(34-3)28(26(16-23)35-4)37-14-11-31-9-12-36-13-10-31/h5-8,15-16H,9-14,17-19H2,1-4H3
• InChIKey: AMTSGBIHIWEKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(dimethyl-1,2-oxazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-2-(3,5-dimethyl-4-isoxazolyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.7927107
• LogD (pH = 7.4): 1.4875073
• Log P: 1.5052845
• 摩尔折射率: 143.7159 cm^3
• 极化性: 54.981438 Å^3
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.47
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 10