2-(4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}morpholin-3-yl)-N-(oxan-4-yl)acetamide

• ChemBase编号: 651191
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C(CC(=O)NC2CCOCC2)COCC1
• Canonical SMILES: CN(CC(=O)N1CCOCC1CC(=O)NC1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O4/c1-23(13-16-3-2-6-21-12-16)14-20(26)24-7-10-28-15-18(24)11-19(25)22-17-4-8-27-9-5-17/h2-3,6,12,17-18H,4-5,7-11,13-15H2,1H3,(H,22,25)
• InChIKey: YBDCBJWTCUAZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}morpholin-3-yl)-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}morpholin-3-yl)-N-(oxan-4-yl)acetamide
• 别名: 2-{4-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-morpholinyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.410416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.507437
• LogD (pH = 7.4): -1.3353621
• Log P: -1.2504548
• 摩尔折射率: 104.8671 cm^3
• 极化性: 40.955116 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.49
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7