[(4-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 862626
• 分子式: C33H36N4O3
• 平均质量: 536.66394
• 单一同位素质量: 536.27874103
• SMILES: C1(C(=O)N2CCN(CC2)CCOc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)Oc2c(C1)cccc2
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C33H36N4O3/c1-35(24-26-10-13-30-27(21-26)6-4-14-34-30)23-25-8-11-29(12-9-25)39-20-19-36-15-17-37(18-16-36)33(38)32-22-28-5-2-3-7-31(28)40-32/h2-14,21,32H,15-20,22-24H2,1H3
• InChIKey: SQHOWXJPAMYINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{2-[4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.672154
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4279645
• LogD (pH = 7.4): 3.1854591
• Log P: 4.500506
• 摩尔折射率: 156.9552 cm^3
• 极化性: 62.42044 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.44
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9