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

• ChemBase编号: 321522
• 分子式: C35H39N3O5
• 平均质量: 581.70126
• 单一同位素质量: 581.28897136
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(CN(C(=O)C(c2ccccc2)c2ccccc2)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C35H39N3O5/c1-40-31-23-28(24-32(41-2)34(31)43-22-19-37-17-20-42-21-18-37)26-38(25-27-13-15-36-16-14-27)35(39)33(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-16,23-24,33H,17-22,25-26H2,1-2H3
• InChIKey: FPTNTPSDBZXRLM-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)-2,2-diphenyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,2-diphenyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-2,2-diphenyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7740717
• LogD (pH = 7.4): 4.4688215
• Log P: 4.486598
• 摩尔折射率: 167.2022 cm^3
• 极化性: 65.0327 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.54
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 11