5-{4-hydroxy-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-N-methyl-N-(quinolin-6-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 428553
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)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(Cc1ccc2c(c1)cccn2)C)\C
• InChI: InChI=1S/C30H33N3O3/c1-4-21(2)19-33-14-11-30(35,12-15-33)25-8-10-27-24(17-25)18-28(36-27)29(34)32(3)20-22-7-9-26-23(16-22)6-5-13-31-26/h4-10,13,16-18,35H,11-12,14-15,19-20H2,1-3H3/b21-4+
• InChIKey: QUWUAYBNQPAILO-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-6-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-6-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-N-methyl-N-(6-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): 0.77741253
• LogD (pH = 7.4): 2.541535
• Log P: 3.7769618
• 摩尔折射率: 143.4571 cm^3
• 极化性: 57.080162 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: -6.2
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6