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

• ChemBase编号: 417497
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: N(C(=O)C(C)C)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(CN(C(=O)C(C)C)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C25H35N3O5/c1-19(2)25(29)28(17-20-5-7-26-8-6-20)18-21-15-22(30-3)24(23(16-21)31-4)33-14-11-27-9-12-32-13-10-27/h5-8,15-16,19H,9-14,17-18H2,1-4H3
• InChIKey: CXTKAAJBVRTAIK-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-methyl-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-methyl-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-2-methyl-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): 1.5064635
• LogD (pH = 7.4): 2.2012134
• Log P: 2.21899
• 摩尔折射率: 127.0122 cm^3
• 极化性: 49.536175 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: 1.29
• LOG S: -0.98
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8