N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 718153
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)C3Oc4c(C3)cccc4)CC2)ncccn1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H31N5O3/c33-26(25-19-22-5-1-2-6-24(22)35-25)28-13-4-18-34-23-9-7-21(8-10-23)20-31-14-16-32(17-15-31)27-29-11-3-12-30-27/h1-3,5-12,25H,4,13-20H2,(H,28,33)
• InChIKey: JKOALWVJORPCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.864263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4207314
• LogD (pH = 7.4): 2.8972173
• Log P: 3.1010578
• 摩尔折射率: 135.4988 cm^3
• 极化性: 51.749283 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.93
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9