2-(morpholin-4-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 774326
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC1Oc2c(C1)cccc2c1cnccn1
• InChI: InChI=1S/C24H25N5O3/c30-24(22(18-4-2-6-25-14-18)29-9-11-31-12-10-29)28-15-19-13-17-3-1-5-20(23(17)32-19)21-16-26-7-8-27-21/h1-8,14,16,19,22H,9-13,15H2,(H,28,30)
• InChIKey: MPXOCWCBMJNTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.729573
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8425004
• LogD (pH = 7.4): 0.92541826
• Log P: 0.92657876
• 摩尔折射率: 118.0495 cm^3
• 极化性: 47.39807 Å^3
• 极化表面积: 89.47 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.91
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6