2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase编号: 315522
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)N1CCC(c2ccccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)COc1ccc(cc1CN1CCOCC1)c1nccnc1
• InChI: InChI=1S/C29H34N4O3/c34-29(33-13-4-7-24(10-14-33)23-5-2-1-3-6-23)22-36-28-9-8-25(27-20-30-11-12-31-27)19-26(28)21-32-15-17-35-18-16-32/h1-3,5-6,8-9,11-12,19-20,24H,4,7,10,13-18,21-22H2
• InChIKey: XOINIPAQCIDUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-1-(4-phenylazepan-1-yl)ethanone
• 别名: 1-{[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]acetyl}-4-phenylazepane

理论计算性质

JChem

• Acid pKa: 16.586002
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1553657
• LogD (pH = 7.4): 2.9410694
• Log P: 2.9703524
• 摩尔折射率: 139.6756 cm^3
• 极化性: 55.67636 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 3.64
• LOG S: -3.3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7