N-[2-(diethylamino)ethyl]-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]acetamide

• ChemBase编号: 359773
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)NCCN(CC)CC)CN1CCOCC1
• Canonical SMILES: CCN(CCNC(=O)COc1ccc(cc1CN1CCOCC1)c1cnccn1)CC
• InChI: InChI=1S/C23H33N5O3/c1-3-27(4-2)10-9-26-23(29)18-31-22-6-5-19(21-16-24-7-8-25-21)15-20(22)17-28-11-13-30-14-12-28/h5-8,15-16H,3-4,9-14,17-18H2,1-2H3,(H,26,29)
• InChIKey: KYNGKXMMPRDIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]acetamide
• 别名: N-[2-(diethylamino)ethyl]-2-[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.063624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2734485
• LogD (pH = 7.4): -0.91461134
• Log P: 0.7631789
• 摩尔折射率: 120.9086 cm^3
• 极化性: 48.323795 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.01
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8