N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 613871
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(N2CCOCC2)nccc1)C(=O)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-6-7-19(17(2)15-16)27-14-9-23(3)21(25)18-5-4-8-22-20(18)24-10-12-26-13-11-24/h4-8,15H,9-14H2,1-3H3
• InChIKey: ANRHFOJCKFQWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0773642
• LogD (pH = 7.4): 3.2065144
• Log P: 3.2084591
• 摩尔折射率: 107.2241 cm^3
• 极化性: 40.061676 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6