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

• ChemBase编号: 408827
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N(C(=O)CC)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: CCC(=O)N(Cc1ccncc1)Cc1cc(OC)c(c(c1)OC)OCCN1CCOCC1
• InChI: InChI=1S/C24H33N3O5/c1-4-23(28)27(17-19-5-7-25-8-6-19)18-20-15-21(29-2)24(22(16-20)30-3)32-14-11-26-9-12-31-13-10-26/h5-8,15-16H,4,9-14,17-18H2,1-3H3
• InChIKey: VFLUPFBDYUUFOO-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)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.96347713
• LogD (pH = 7.4): 1.6582271
• Log P: 1.6760037
• 摩尔折射率: 122.4377 cm^3
• 极化性: 47.697475 Å^3
• 极化表面积: 73.36 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: 0.98
• LOG S: -0.82
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8