2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 646606
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c(OCC(=O)N(Cc2c3c(cncc3)ccc2)C)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H23N3O2/c1-4-19-20(9-8-15(2)23-19)26-14-21(25)24(3)13-17-7-5-6-16-12-22-11-10-18(16)17/h5-12H,4,13-14H2,1-3H3
• InChIKey: FQRVNSOYMIKTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.571112
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4513184
• LogD (pH = 7.4): 2.156851
• Log P: 2.1758485
• 摩尔折射率: 100.7803 cm^3
• 极化性: 40.270767 Å^3
• 极化表面积: 55.32 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: 2.57
• LOG S: -3.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6