5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 775507
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c1(C(=O)N(Cc2c3ncccc3ccc2)C)oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C30H29N3O4/c1-32(19-22-6-2-5-21-7-3-13-31-28(21)22)29(34)27-18-23-17-24(9-10-26(23)37-27)30(35)11-14-33(15-12-30)20-25-8-4-16-36-25/h2-10,13,16-18,35H,11-12,14-15,19-20H2,1H3
• InChIKey: FVENBGPCKMHZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-furylmethyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-(8-quinolinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.589146
• LogD (pH = 7.4): 2.3793705
• Log P: 3.2004354
• 摩尔折射率: 141.3424 cm^3
• 极化性: 56.37037 Å^3
• 极化表面积: 82.95 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: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.07
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 6