5-{4-hydroxy-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 833544
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)oc2c(c1)cc(C1(CCN(C/C(=C/C)/C)CC1)O)cc2
• Canonical SMILES: C/C=C(/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(Cc1cccc2c1cccn2)C)\C
• InChI: InChI=1S/C30H33N3O3/c1-4-21(2)19-33-15-12-30(35,13-16-33)24-10-11-27-23(17-24)18-28(36-27)29(34)32(3)20-22-7-5-9-26-25(22)8-6-14-31-26/h4-11,14,17-18,35H,12-13,15-16,19-20H2,1-3H3/b21-4+
• InChIKey: UWXWVSDUAVEYBI-IPBDZQFASA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-N-methyl-N-(5-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7956578
• LogD (pH = 7.4): 2.5417807
• Log P: 3.7769618
• 摩尔折射率: 143.4571 cm^3
• 极化性: 57.080917 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.27
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6