N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 863101
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N(CC(=O)NCc2c(N(CCc3ncccc3)C)nccc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O3/c1-23(10-7-16-6-2-3-8-20-16)18-15(5-4-9-21-18)13-22-17(25)14-24-11-12-27-19(24)26/h2-6,8-9H,7,10-14H2,1H3,(H,22,25)
• InChIKey: XAXXMJYIDULJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.831107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17076324
• LogD (pH = 7.4): 0.76372296
• Log P: 0.79413414
• 摩尔折射率: 100.5481 cm^3
• 极化性: 38.1726 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.19
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8