[(3-{2-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 833523
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: C1(C(=O)N2CCN(CC2)CCOc2cc(CN(Cc3ncc[nH]3)C)ccc2)Oc2c(C1)cccc2
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H33N5O3/c1-30(20-26-28-9-10-29-26)19-21-5-4-7-23(17-21)34-16-15-31-11-13-32(14-12-31)27(33)25-18-22-6-2-3-8-24(22)35-25/h2-10,17,25H,11-16,18-20H2,1H3,(H,28,29)
• InChIKey: LDZDJEOXUGPNJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13883772
• LogD (pH = 7.4): 2.1594484
• Log P: 2.2975476
• 摩尔折射率: 135.3157 cm^3
• 极化性: 52.579582 Å^3
• 极化表面积: 73.93 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: 2.88
• LOG S: -2.3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 9