2-(3-cyano-2-methoxypyridin-4-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 537476
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(c2c(c(ncc2)OC)C#N)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C21H25N3O3/c1-13(2)24(14(3)4)21(25)19-16(8-7-9-18(19)26-5)15-10-11-23-20(27-6)17(15)12-22/h7-11,13-14H,1-6H3
• InChIKey: IYIPSRZWWUOWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-2-methoxypyridin-4-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(3-cyano-2-methoxypyridin-4-yl)-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-(3-cyano-2-methoxypyridin-4-yl)-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.382768
• LogD (pH = 7.4): 3.3827684
• Log P: 3.3827684
• 摩尔折射率: 105.2054 cm^3
• 极化性: 41.141525 Å^3
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.47
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 6