N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 441734
• 分子式: C32H33N5O4
• 平均质量: 551.63552
• 单一同位素质量: 551.25325456
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C32H33N5O4/c38-31(35-20-27-22-39-29-9-4-5-10-30(29)41-27)23-40-28-12-11-24(32-33-13-6-14-34-32)19-25(28)21-36-15-17-37(18-16-36)26-7-2-1-3-8-26/h1-14,19,27H,15-18,20-23H2,(H,35,38)
• InChIKey: RBCVDIIDPGPEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.69853
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.2719018
• LogD (pH = 7.4): 3.8901088
• Log P: 4.2151628
• 摩尔折射率: 167.208 cm^3
• 极化性: 60.861908 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.8
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 9