N-(butan-2-yl)-2-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 498228
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(C(CC)C)Cc1ccncc1)OC
• InChI: InChI=1S/C20H26N2O3/c1-5-15(2)22(14-16-8-10-21-11-9-16)20(23)13-17-12-18(24-3)6-7-19(17)25-4/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: SYVGNPDZQNOYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(2,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6291664
• LogD (pH = 7.4): 2.7371476
• Log P: 2.7387671
• 摩尔折射率: 98.0547 cm^3
• 极化性: 38.149677 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8