2-(morpholin-3-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 359061
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cnccc1)CC1NCCOC1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)CC1COCCN1
• InChI: InChI=1S/C18H22N4O2/c23-18(9-17-14-24-8-7-21-17)22(12-15-3-1-5-19-10-15)13-16-4-2-6-20-11-16/h1-6,10-11,17,21H,7-9,12-14H2
• InChIKey: ZTCGGECPFKEXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-morpholinyl)-N,N-bis(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4157438
• LogD (pH = 7.4): -0.55672705
• Log P: 0.01739509
• 摩尔折射率: 90.7491 cm^3
• 极化性: 35.549274 Å^3
• 极化表面积: 67.35 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: 1
• Log P: -1.33
• LOG S: -0.45
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6