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

• ChemBase编号: 740274
• 分子式: C32H33N3O4S
• 平均质量: 555.68712
• 单一同位素质量: 555.21917755
• SMILES: c1(cc(c2cscc2)ccc1OCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1cscc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C32H33N3O4S/c36-32(33-19-28-21-37-30-8-4-5-9-31(30)39-28)22-38-29-11-10-24(25-12-17-40-23-25)18-26(29)20-34-13-15-35(16-14-34)27-6-2-1-3-7-27/h1-12,17-18,23,28H,13-16,19-22H2,(H,33,36)
• InChIKey: YNHHGSQNLDFJPP-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-(thiophen-3-yl)phenoxy}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.948241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0674326
• LogD (pH = 7.4): 4.7549534
• Log P: 5.1922154
• 摩尔折射率: 157.3746 cm^3
• 极化性: 61.9741 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 5.68
• LOG S: -6.81
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9