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

• ChemBase编号: 383773
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N(C(=O)C)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(CN(C(=O)C)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C23H31N3O5/c1-18(27)26(16-19-4-6-24-7-5-19)17-20-14-21(28-2)23(22(15-20)29-3)31-13-10-25-8-11-30-12-9-25/h4-7,14-15H,8-13,16-17H2,1-3H3
• InChIKey: JKPACDAHGAESGE-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)acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-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): 0.26294118
• LogD (pH = 7.4): 0.95769125
• Log P: 0.97546786
• 摩尔折射率: 117.8108 cm^3
• 极化性: 45.859356 Å^3
• 极化表面积: 73.36 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: 0.45
• LOG S: -0.13
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8