2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 316576
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)NCc1cc2c(nc1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cnc2c(c1)cccc2)COc1ccc(cc1CN1CCOCC1)c1cnccn1
• InChI: InChI=1S/C27H27N5O3/c33-27(31-16-20-13-21-3-1-2-4-24(21)30-15-20)19-35-26-6-5-22(25-17-28-7-8-29-25)14-23(26)18-32-9-11-34-12-10-32/h1-8,13-15,17H,9-12,16,18-19H2,(H,31,33)
• InChIKey: AJLYMEGTBVHJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.952149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0786558
• LogD (pH = 7.4): 1.8835125
• Log P: 1.9130462
• 摩尔折射率: 131.9262 cm^3
• 极化性: 53.820442 Å^3
• 极化表面积: 89.47 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: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.41
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 8