{[4-(2-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 316236
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(CC1)CCOc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C31H36N4O4/c1-33(22-25-7-11-29-26(20-25)4-3-13-32-29)21-24-5-8-27(9-6-24)38-19-18-34-14-16-35(17-15-34)31(36)30-12-10-28(39-30)23-37-2/h3-13,20H,14-19,21-23H2,1-2H3
• InChIKey: VAYZXLGNLHJNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: {[4-(2-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-(2-{4-[5-(methoxymethyl)-2-furoyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40216756
• LogD (pH = 7.4): 2.1512957
• Log P: 3.4419565
• 摩尔折射率: 152.4442 cm^3
• 极化性: 59.780197 Å^3
• 极化表面积: 71.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.49
• 极化表面积: 71.28 Å^2